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Streptomonomicin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3cffedc4-26e5-4807-b964-d33db50e0708
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(3S,6S,12S,15S,19S,22S,25S,28S)-22-(2-amino-2-oxoethyl)-3,6,15-tris(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,21,24,27-nonaoxo-1,4,7,10,13,16,20,23,26-nonazabicyclo[26.3.0]hentriacontane-19-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical) CCC(C)C(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)O)NC(=O)C5CC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)N5)CC(=O)N)CC7=CC=C(C=C7)O)CO)CO)CC(C)C)CO
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)O)NC(=O)[C@@H]5CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CC(=O)N)CC7=CC=C(C=C7)O)CO)CO)CC(C)C)CO
InChI InChI=1S/C107H160N22O30/c1-16-57(12)86(124-95(146)72-47-82(137)113-75(50-130)96(147)116-67(40-53(4)5)90(141)110-49-84(139)114-76(51-131)97(148)122-77(52-132)106(157)128-38-20-23-79(128)99(150)119-70(43-61-25-31-64(133)32-26-61)92(143)117-71(46-81(108)136)93(144)118-72)101(152)120-68(41-54(6)7)91(142)109-48-83(138)112-73(44-62-27-33-65(134)34-28-62)104(155)127-37-19-22-78(127)98(149)111-60(15)89(140)115-69(42-55(8)9)94(145)125-88(59(14)18-3)103(154)123-85(56(10)11)100(151)126-87(58(13)17-2)102(153)121-74(45-63-29-35-66(135)36-30-63)105(156)129-39-21-24-80(129)107(158)159/h25-36,53-60,67-80,85-88,130-135H,16-24,37-52H2,1-15H3,(H2,108,136)(H,109,142)(H,110,141)(H,111,149)(H,112,138)(H,113,137)(H,114,139)(H,115,140)(H,116,147)(H,117,143)(H,118,144)(H,119,150)(H,120,152)(H,121,153)(H,122,148)(H,123,154)(H,124,146)(H,125,145)(H,126,151)(H,158,159)/t57-,58-,59-,60-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-/m0/s1
InChI Key ZUTGGQMQIWDJCW-BCPYKWEZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C107H160N22O30
Molecular Weight 2234.50 g/mol
Exact Mass 2234.1704266 g/mol
Topological Polar Surface Area (TPSA) 787.00 Ų
XlogP 3.50
Atomic LogP (AlogP) -4.91
H-Bond Acceptor 29
H-Bond Donor 26
Rotatable Bonds 47

Synonyms

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RefChem:185940
(2S)-1-((2S)-2-(((2S,3S)-1-hydroxy-2-(((2S)-1-hydroxy-2-(((2S,3S)-1-hydroxy-2-(((2S)-1-hydroxy-2-(((2S)-1-hydroxy-2-((hydroxy-((2S)-1-((2S)-2-((1-hydroxy-2-(((2S)-1-hydroxy-2-(((2S,3S)-1-hydroxy-2-((hydroxy-((3S,6S,12S,15S,19S,22S,25S,28S)-5,8,11,14,17,21,24,27-octahydroxy-22-(2-hydroxy-2-iminoethyl)-3,6,15-tris(hydroxymethyl)-25-((4-hydroxyphenyl)methyl)-12-(2-methylpropyl)-2-oxo-1,4,7,10,13,16,20,23,26-nonazabicyclo(26.3.0)hentriaconta-4,7,10,13,16,20,23,26-octaen-19-yl)methylidene)amino)-3-methylpentylidene)amino)-4-methylpentylidene)amino)ethylidene)amino)-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl)methylidene)amino)propylidene)amino)-4-methylpentylidene)amino)-3-methylpentylidene)amino)-3-methylbutylidene)amino)-3-methylpentylidene)amino)-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid
(2S)-1-((2S)-2-(((2S,3S)-2-(((2S)-2-(((2S,3S)-2-(((2S)-2-(((2S)-2-((((2S)-1-((2S)-2-((2-(((2S)-2-(((2S,3S)-2-((((3S,6S,9S,13S,16S,22S,25S,30as)-1,4,7,11,14,17,20,23-octahydroxy-6-((C-hydroxycarbonimidoyl)methyl)-13,22,25-tris(hydroxymethyl)-3-((4-hydroxyphenyl)methyl)-16-(2-methylpropyl)-26-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,28H,29H,30H,30ah-pyrrolo(2,1-i)1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-9-yl)(hydroxy)methylidene)amino)-1-hydroxy-3-methylpentylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-1-hydroxyethylidene)amino)-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl)(hydroxy)methylidene)amino)-1-hydroxypropylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-1-hydroxy-3-methylpentylidene)amino)-1-hydroxy-3-methylbutylidene)amino)-1-hydroxy-3-methylpentylidene)amino)-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylate
(2S)-1-((2S)-2-(((2S,3S)-2-(((2S)-2-(((2S,3S)-2-(((2S)-2-(((2S)-2-(((2S)-1-((2S)-2-((2-(((2S)-2-(((2S,3S)-2-(((3S,6S,12S,15S,19S,22S,25S,28S)-22-(2-amino-2-oxoethyl)-3,6,15-tris(hydroxymethyl)-25-((4-hydroxyphenyl)methyl)-12-(2-methylpropyl)-2,5,8,11,14,17,21,24,27-nonaoxo-1,4,7,10,13,16,20,23,26-nonazabicyclo(26.3.0)hentriacontane-19-carbonyl)amino)-3-methylpentanoyl)amino)-4-methylpentanoyl)amino)acetyl)amino)-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carbonyl)amino)propanoyl)amino)-4-methylpentanoyl)amino)-3-methylpentanoyl)amino)-3-methylbutanoyl)amino)-3-methylpentanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxylic acid
(2S)-1-[(2S)-2-[[(2S,3S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[(2S,3S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[(2S)-1-hydroxy-2-[[hydroxy-[(2S)-1-[(2S)-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[(2S,3S)-1-hydroxy-2-[[hydroxy-[(3S,6S,12S,15S,19S,22S,25S,28S)-5,8,11,14,17,21,24,27-octahydroxy-22-(2-hydroxy-2-iminoethyl)-3,6,15-tris(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2-oxo-1,4,7,10,13,16,20,23,26-nonazabicyclo[26.3.0]hentriaconta-4,7,10,13,16,20,23,26-octaen-19-yl]methylidene]amino]-3-methylpentylidene]amino]-4-methylpentylidene]amino]ethylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]methylidene]amino]propylidene]amino]-4-methylpentylidene]amino]-3-methylpentylidene]amino]-3-methylbutylidene]amino]-3-methylpentylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(3S,6S,12S,15S,19S,22S,25S,28S)-22-(2-amino-2-oxoethyl)-3,6,15-tris(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,21,24,27-nonaoxo-1,4,7,10,13,16,20,23,26-nonazabicyclo[26.3.0]hentriacontane-19-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-[(2-{[(2S)-2-{[(2S,3S)-2-({[(3S,6S,9S,13S,16S,22S,25S,30as)-1,4,7,11,14,17,20,23-octahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-13,22,25-tris(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-26-oxo-3H,6H,9H,10H,13H,16H,19H,22H,25H,26H,28H,29H,30H,30ah-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-9-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate
SCHEMBL29471775
CHEBI:200727

2D Structure

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2D Structure of Streptomonomicin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8648 86.48%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4311 43.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8201 82.01%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9728 97.28%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8854 88.54%
CYP3A4 substrate + 0.7523 75.23%
CYP2C9 substrate + 0.6095 60.95%
CYP2D6 substrate - 0.8359 83.59%
CYP3A4 inhibition - 0.8136 81.36%
CYP2C9 inhibition - 0.9073 90.73%
CYP2C19 inhibition - 0.8779 87.79%
CYP2D6 inhibition - 0.8779 87.79%
CYP1A2 inhibition - 0.9443 94.43%
CYP2C8 inhibition + 0.8221 82.21%
CYP inhibitory promiscuity - 0.9392 93.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6133 61.33%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7957 79.57%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7190 71.90%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7325 73.25%
Acute Oral Toxicity (c) III 0.4901 49.01%
Estrogen receptor binding - 0.5236 52.36%
Androgen receptor binding + 0.7461 74.61%
Thyroid receptor binding + 0.7532 75.32%
Glucocorticoid receptor binding + 0.8286 82.86%
Aromatase binding + 0.7946 79.46%
PPAR gamma + 0.7661 76.61%
Honey bee toxicity - 0.6609 66.09%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9082 90.82%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 100.00% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.83% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 99.64% 83.82%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.07% 97.64%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.99% 97.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.81% 94.45%
CHEMBL236 P41143 Delta opioid receptor 98.78% 99.35%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 98.59% 82.38%
CHEMBL2514 O95665 Neurotensin receptor 2 98.43% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 97.24% 98.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.76% 97.14%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 96.74% 96.67%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 96.57% 94.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.33% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.31% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 95.98% 89.63%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 95.94% 96.69%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.93% 100.00%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 95.79% 83.14%
CHEMBL227 P30556 Type-1 angiotensin II receptor 95.31% 99.53%
CHEMBL1801 P00747 Plasminogen 95.15% 92.44%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 95.11% 99.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.07% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.81% 91.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.41% 95.00%
CHEMBL4123 P30989 Neurotensin receptor 1 94.31% 96.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.11% 94.66%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.61% 90.08%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.58% 98.24%
CHEMBL206 P03372 Estrogen receptor alpha 93.43% 97.64%
CHEMBL4801 P29466 Caspase-1 92.94% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.92% 93.56%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 92.49% 90.24%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.48% 90.93%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 92.19% 97.43%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.97% 98.33%
CHEMBL204 P00734 Thrombin 91.75% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 91.71% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.22% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.54% 95.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.11% 88.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.78% 99.17%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 89.36% 96.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.04% 95.89%
CHEMBL3176 O43603 Galanin receptor 2 88.60% 98.89%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 88.53% 96.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.84% 95.56%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 87.37% 89.33%
CHEMBL3524 P56524 Histone deacetylase 4 87.27% 92.97%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.71% 98.05%
CHEMBL4208 P20618 Proteasome component C5 86.64% 90.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.06% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.85% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.82% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.71% 93.10%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.98% 92.80%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.87% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.68% 100.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.39% 96.67%
CHEMBL1255126 O15151 Protein Mdm4 83.36% 90.20%
CHEMBL2535 P11166 Glucose transporter 82.63% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.34% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.14% 96.47%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.89% 85.00%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.74% 82.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.67% 95.83%
CHEMBL259 P32245 Melanocortin receptor 4 81.37% 95.38%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.19% 95.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.87% 99.18%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.77% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.22% 97.25%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.21% 96.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Cross-Links

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PubChem 139584119
LOTUS LTS0276282
wikiData Q77279855