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(2S)-2-[[(3S,6S,9S,11S,14S,17S,20S,23R)-9-[[(2S,3S)-2-[[(3R,9S,12S,15S,21S,24Z,27S)-27-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-24-ethylidene-9-methyl-6,18-dimethylidene-12,15-bis(2-methylpropyl)-5,8,11,14,17,20,23,26-octaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25-octazacyclooctacosane-3-carbonyl]amino]-3-methylpentanoyl]amino]-3,6-dimethyl-17,20-bis(2-methylpropyl)-2,5,8,12,15,18,21-heptaoxo-14-propan-2-yl-25-thia-1,4,7,13,16,19,22-heptazaspiro[10.15]hexacosane-23-carbonyl]amino]-4-methylpentanoic acid

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 b157db55-f383-44a5-b8b8-41f53fcac9cf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-2-[[(3S,6S,9S,11S,14S,17S,20S,23R)-9-[[(2S,3S)-2-[[(3R,9S,12S,15S,21S,24Z,27S)-27-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-24-ethylidene-9-methyl-6,18-dimethylidene-12,15-bis(2-methylpropyl)-5,8,11,14,17,20,23,26-octaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25-octazacyclooctacosane-3-carbonyl]amino]-3-methylpentanoyl]amino]-3,6-dimethyl-17,20-bis(2-methylpropyl)-2,5,8,12,15,18,21-heptaoxo-14-propan-2-yl-25-thia-1,4,7,13,16,19,22-heptazaspiro[10.15]hexacosane-23-carbonyl]amino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C95H155N25O27S2/c1-25-48(17)73(92(144)113-62-32-95(120-79(131)54(23)103-75(127)51(20)105-85(62)137)40-149-39-65(87(139)112-61(93(145)146)31-45(11)12)116-84(136)59(29-43(7)8)110-83(135)60(30-44(9)10)111-91(143)72(47(15)16)119-94(95)147)118-88(140)64-38-148-37-63(114-76(128)49(18)101-69(125)36-99-67(123)34-97-66(122)33-98-68(124)35-100-89(141)70(96)55(24)121)86(138)107-56(26-2)80(132)117-71(46(13)14)90(142)106-53(22)77(129)108-58(28-42(5)6)82(134)109-57(27-41(3)4)81(133)104-50(19)74(126)102-52(21)78(130)115-64/h26,41-51,54-55,57-65,70-73,121H,21-22,25,27-40,96H2,1-20,23-24H3,(H,97,122)(H,98,124)(H,99,123)(H,100,141)(H,101,125)(H,102,126)(H,103,127)(H,104,133)(H,105,137)(H,106,142)(H,107,138)(H,108,129)(H,109,134)(H,110,135)(H,111,143)(H,112,139)(H,113,144)(H,114,128)(H,115,130)(H,116,136)(H,117,132)(H,118,140)(H,119,147)(H,120,131)(H,145,146)/b56-26-/t48-,49-,50-,51-,54-,55+,57-,58-,59-,60-,61-,62-,63+,64-,65-,70-,71-,72-,73-,95+/m0/s1
InChI Key NKFUAPIKJXPCHQ-XEVXMIEBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C95H155N25O27S2
Molecular Weight 2143.50 g/mol
Exact Mass 2143.0999220 g/mol
Topological Polar Surface Area (TPSA) 833.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -7.30
H-Bond Acceptor 29
H-Bond Donor 27
Rotatable Bonds 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[(3S,6S,9S,11S,14S,17S,20S,23R)-9-[[(2S,3S)-2-[[(3R,9S,12S,15S,21S,24Z,27S)-27-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-24-ethylidene-9-methyl-6,18-dimethylidene-12,15-bis(2-methylpropyl)-5,8,11,14,17,20,23,26-octaoxo-21-propan-2-yl-1-thia-4,7,10,13,16,19,22,25-octazacyclooctacosane-3-carbonyl]amino]-3-methylpentanoyl]amino]-3,6-dimethyl-17,20-bis(2-methylpropyl)-2,5,8,12,15,18,21-heptaoxo-14-propan-2-yl-25-thia-1,4,7,13,16,19,22-heptazaspiro[10.15]hexacosane-23-carbonyl]amino]-4-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7024 70.24%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4381 43.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8013 80.13%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9582 95.82%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8641 86.41%
CYP3A4 substrate + 0.7501 75.01%
CYP2C9 substrate - 0.5989 59.89%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9434 94.34%
CYP2C9 inhibition - 0.8231 82.31%
CYP2C19 inhibition - 0.7767 77.67%
CYP2D6 inhibition - 0.9006 90.06%
CYP1A2 inhibition - 0.8162 81.62%
CYP2C8 inhibition + 0.8397 83.97%
CYP inhibitory promiscuity - 0.9657 96.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5272 52.72%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7507 75.07%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7160 71.60%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8274 82.74%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8706 87.06%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7371 73.71%
Acute Oral Toxicity (c) III 0.5971 59.71%
Estrogen receptor binding - 0.5708 57.08%
Androgen receptor binding + 0.7683 76.83%
Thyroid receptor binding + 0.7686 76.86%
Glucocorticoid receptor binding + 0.8163 81.63%
Aromatase binding + 0.8247 82.47%
PPAR gamma + 0.7886 78.86%
Honey bee toxicity - 0.6304 63.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8403 84.03%

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 99.85% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.73% 93.10%
CHEMBL221 P23219 Cyclooxygenase-1 99.56% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 99.48% 89.63%
CHEMBL1937 Q92769 Histone deacetylase 2 99.31% 94.75%
CHEMBL236 P41143 Delta opioid receptor 99.23% 99.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 98.07% 95.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 97.99% 88.42%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.38% 98.05%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.81% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 96.02% 92.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.77% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 94.88% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 94.40% 83.82%
CHEMBL1255126 O15151 Protein Mdm4 93.94% 90.20%
CHEMBL3837 P07711 Cathepsin L 93.83% 96.61%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.75% 94.66%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.67% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.51% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.91% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.42% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.87% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.81% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.80% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.65% 98.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.25% 97.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.08% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.95% 85.14%
CHEMBL2514 O95665 Neurotensin receptor 2 90.83% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.78% 96.90%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.70% 97.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.47% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.53% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.96% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.86% 93.03%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.51% 92.32%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.44% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.25% 95.56%
CHEMBL259 P32245 Melanocortin receptor 4 88.16% 95.38%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 87.39% 93.85%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.93% 88.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 86.88% 96.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.58% 95.00%
CHEMBL2821 P00748 Coagulation factor XII 85.55% 96.21%
CHEMBL1949 P62937 Cyclophilin A 85.33% 98.57%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 85.13% 85.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 84.72% 97.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.65% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.61% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.66% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.44% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.67% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.66% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 80.97% 91.19%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.68% 89.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.59% 89.50%
CHEMBL5500 Q92831 Histone acetyltransferase PCAF 80.40% 91.96%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.40% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.05% 89.00%

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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There are no matching plants.

Cross-Links

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PubChem 163111556
LOTUS LTS0005712
wikiData Q105180555