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Acinetodin

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 267bc1c8-4730-4a03-b713-fdee1330018b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 4-[[2-[[2-[[2-[[2-[[6-(4-aminobutyl)-20-benzyl-23-butan-2-yl-2,5,8,11,14,19,22,25-octaoxo-1,4,7,10,13,18,21,24-octazabicyclo[24.3.0]nonacosane-17-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[2-[[4-amino-1-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(CCC(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N1)CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NCC(=O)O)CC7=CC=CC=C7
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)NC(CCC(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N1)CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NCC(=O)O)CC7=CC=CC=C7
InChI InChI=1S/C92H125N21O27/c1-7-48(4)77-90(138)107-64(36-51-16-9-8-10-17-51)84(132)103-61(30-32-69(119)96-42-70(120)97-43-71(121)101-59(20-13-14-34-93)80(128)99-45-73(123)113-35-15-21-67(113)88(136)110-77)83(131)111-78(49(5)114)92(140)108-65(39-54-41-95-58-19-12-11-18-57(54)58)87(135)109-76(47(2)3)89(137)112-79(50(6)115)91(139)104-60(31-33-74(124)125)81(129)98-44-72(122)102-66(40-68(94)118)86(134)106-63(38-53-24-28-56(117)29-25-53)85(133)105-62(82(130)100-46-75(126)127)37-52-22-26-55(116)27-23-52/h8-12,16-19,22-29,41,47-50,59-67,76-79,95,114-117H,7,13-15,20-21,30-40,42-46,93H2,1-6H3,(H2,94,118)(H,96,119)(H,97,120)(H,98,129)(H,99,128)(H,100,130)(H,101,121)(H,102,122)(H,103,132)(H,104,139)(H,105,133)(H,106,134)(H,107,138)(H,108,140)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,124,125)(H,126,127)
InChI Key FZIYBBAIZQGTHJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C92H125N21O27
Molecular Weight 1957.10 g/mol
Exact Mass 1955.9053778 g/mol
Topological Polar Surface Area (TPSA) 755.00 Ų
XlogP -4.50
Atomic LogP (AlogP) -6.55
H-Bond Acceptor 26
H-Bond Donor 26
Rotatable Bonds 43

Synonyms

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RefChem:109260
4-((2-((2-((2-((2-(((20-(4-aminobutyl)-6-benzyl-3-(butan-2-yl)-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28ah-pyrrolo(2,1-i)1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl)(hydroxy)methylidene)amino)-1,3-dihydroxybutylidene)amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino)-1-hydroxy-3-methylbutylidene)amino)-1,3-dihydroxybutylidene)amino)-4-((((1-((1-((1-((carboxymethyl)-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl)-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl)-C-hydroxycarbonimidoyl)-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)methyl)-C-hydroxycarbonimidoyl)butanoate
4-((2-((2-((2-((2-(((6-(4-aminobutyl)-20-benzyl-23-butan-2-yl-5,8,11,14,19,22,25-heptahydroxy-2-oxo-1,4,7,10,13,18,21,24-octazabicyclo(24.3.0)nonacosa-4,7,10,13,18,21,24-heptaen-17-yl)-hydroxymethylidene)amino)-1,3-dihydroxybutylidene)amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino)-1-hydroxy-3-methylbutylidene)amino)-1,3-dihydroxybutylidene)amino)-5-(2-(1-(1-(1-(carboxymethylimino)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl)imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl)imino-1,4-dihydroxy-4-iminobutan-2-yl)imino-2-hydroxyethyl)imino-5-hydroxypentanoic acid
4-((2-((2-((2-((2-((6-(4-aminobutyl)-20-benzyl-23-butan-2-yl-2,5,8,11,14,19,22,25-octaoxo-1,4,7,10,13,18,21,24-octazabicyclo(24.3.0)nonacosane-17-carbonyl)amino)-3-hydroxybutanoyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-methylbutanoyl)amino)-3-hydroxybutanoyl)amino)-5-((2-((4-amino-1-((1-((1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-1,4-dioxobutan-2-yl)amino)-2-oxoethyl)amino)-5-oxopentanoic acid
4-[[2-[[2-[[2-[[2-[[[6-(4-aminobutyl)-20-benzyl-23-butan-2-yl-5,8,11,14,19,22,25-heptahydroxy-2-oxo-1,4,7,10,13,18,21,24-octazabicyclo[24.3.0]nonacosa-4,7,10,13,18,21,24-heptaen-17-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxybutylidene]amino]-5-[2-[1-[1-[1-(carboxymethylimino)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-2-hydroxyethyl]imino-5-hydroxypentanoic acid
4-[[2-[[2-[[2-[[2-[[6-(4-aminobutyl)-20-benzyl-23-butan-2-yl-2,5,8,11,14,19,22,25-octaoxo-1,4,7,10,13,18,21,24-octazabicyclo[24.3.0]nonacosane-17-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[2-[[4-amino-1-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-3-(butan-2-yl)-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28ah-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-({[(1-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)butanoate
SCHEMBL29726409
CHEBI:219018

2D Structure

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2D Structure of Acinetodin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9018 90.18%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4501 45.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8184 81.84%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.8409 84.09%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9646 96.46%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8872 88.72%
CYP3A4 substrate + 0.7626 76.26%
CYP2C9 substrate - 0.7932 79.32%
CYP2D6 substrate - 0.7871 78.71%
CYP3A4 inhibition - 0.7791 77.91%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8518 85.18%
CYP2D6 inhibition - 0.8903 89.03%
CYP1A2 inhibition - 0.9010 90.10%
CYP2C8 inhibition + 0.8373 83.73%
CYP inhibitory promiscuity - 0.7482 74.82%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5879 58.79%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7995 79.95%
Skin corrosion - 0.9365 93.65%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7281 72.81%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.7090 70.90%
skin sensitisation - 0.8965 89.65%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7174 71.74%
Acute Oral Toxicity (c) III 0.5043 50.43%
Estrogen receptor binding - 0.5559 55.59%
Androgen receptor binding + 0.7177 71.77%
Thyroid receptor binding + 0.8140 81.40%
Glucocorticoid receptor binding + 0.8419 84.19%
Aromatase binding + 0.8199 81.99%
PPAR gamma + 0.7737 77.37%
Honey bee toxicity - 0.6316 63.16%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8735 87.35%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.88% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.39% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.26% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.94% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 98.93% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.89% 90.08%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 98.70% 98.94%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 98.52% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.25% 85.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 98.04% 94.66%
CHEMBL1255126 O15151 Protein Mdm4 97.74% 90.20%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.14% 88.56%
CHEMBL1914 P06276 Butyrylcholinesterase 97.03% 95.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 96.69% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.50% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.00% 97.09%
CHEMBL2535 P11166 Glucose transporter 95.95% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.67% 91.71%
CHEMBL217 P14416 Dopamine D2 receptor 95.54% 95.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.48% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.36% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 95.20% 90.17%
CHEMBL4071 P08311 Cathepsin G 95.15% 94.64%
CHEMBL3176 O43603 Galanin receptor 2 94.70% 98.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.36% 95.89%
CHEMBL236 P41143 Delta opioid receptor 94.21% 99.35%
CHEMBL1293287 P14735 Insulin-degrading enzyme 93.67% 88.10%
CHEMBL1801 P00747 Plasminogen 93.27% 92.44%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.30% 96.31%
CHEMBL259 P32245 Melanocortin receptor 4 91.75% 95.38%
CHEMBL4040 P28482 MAP kinase ERK2 91.43% 83.82%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.25% 96.90%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.19% 93.10%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 90.64% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 90.62% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 90.35% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.33% 98.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.86% 95.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.70% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.65% 95.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 88.59% 96.28%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.44% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.33% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.03% 96.47%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.91% 92.67%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 87.89% 96.11%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.81% 91.81%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.65% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.48% 89.50%
CHEMBL3837 P07711 Cathepsin L 87.09% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 86.89% 94.75%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.87% 88.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.77% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.72% 99.15%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.43% 90.24%
CHEMBL3202 P48147 Prolyl endopeptidase 86.21% 90.65%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.11% 89.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.68% 93.00%
CHEMBL4581 P52732 Kinesin-like protein 1 85.59% 93.18%
CHEMBL206 P03372 Estrogen receptor alpha 85.09% 97.64%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.07% 96.67%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.88% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.58% 95.83%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 84.11% 82.50%
CHEMBL4208 P20618 Proteasome component C5 84.04% 90.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.91% 99.18%
CHEMBL4393 P39900 Matrix metalloproteinase 12 82.55% 92.22%
CHEMBL255 P29275 Adenosine A2b receptor 82.49% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.64% 95.89%
CHEMBL3729 P22748 Carbonic anhydrase IV 81.49% 99.23%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.75% 82.86%
CHEMBL340 P08684 Cytochrome P450 3A4 80.60% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.51% 90.71%

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 146684526
LOTUS LTS0164979
wikiData Q105004966