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Cyanopeptolin 963A

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 cf543d77-d070-47ce-b373-92748b823d6b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H69N7O13/c1-8-9-11-16-38(58)50-35(26-40(60)61)44(63)54-42-29(6)69-49(68)41(28(4)5)53-45(64)36(25-30-14-12-10-13-15-30)55(7)48(67)37(23-27(2)3)56-39(59)22-21-33(47(56)66)51-43(62)34(52-46(42)65)24-31-17-19-32(57)20-18-31/h10,12-15,17-20,27-29,33-37,39,41-42,57,59H,8-9,11,16,21-26H2,1-7H3,(H,50,58)(H,51,62)(H,52,65)(H,53,64)(H,54,63)(H,60,61)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1
InChI Key NGPDQWFWZNXVLZ-AYGLBTBXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H69N7O13
Molecular Weight 964.10 g/mol
Exact Mass 963.49533528 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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CHEMBL255705
DTXSID401046875
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

2D Structure

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2D Structure of Cyanopeptolin 963A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7004 70.04%
Caco-2 - 0.8687 86.87%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4456 44.56%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.7995 79.95%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9140 91.40%
BSEP inhibitior + 0.8800 88.00%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8871 88.71%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.5876 58.76%
CYP2C9 inhibition - 0.8599 85.99%
CYP2C19 inhibition - 0.8327 83.27%
CYP2D6 inhibition - 0.8609 86.09%
CYP1A2 inhibition - 0.9196 91.96%
CYP2C8 inhibition + 0.7491 74.91%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6504 65.04%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7901 79.01%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4185 41.85%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8899 88.99%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6874 68.74%
Acute Oral Toxicity (c) III 0.6556 65.56%
Estrogen receptor binding + 0.8359 83.59%
Androgen receptor binding + 0.7092 70.92%
Thyroid receptor binding + 0.5869 58.69%
Glucocorticoid receptor binding + 0.6178 61.78%
Aromatase binding + 0.5701 57.01%
PPAR gamma + 0.7906 79.06%
Honey bee toxicity - 0.7569 75.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6350 63.50%
Fish aquatic toxicity + 0.9554 95.54%

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 99.98% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.96% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 96.67% 90.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.85% 90.08%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.75% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.57% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.68% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 91.89% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.85% 97.14%
CHEMBL3468 P55210 Caspase-7 91.74% 95.68%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.52% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.76% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 90.60% 83.82%
CHEMBL1949 P62937 Cyclophilin A 90.05% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.87% 89.00%
CHEMBL4072 P07858 Cathepsin B 89.67% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.53% 99.23%
CHEMBL3891 P07384 Calpain 1 87.69% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.68% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.35% 82.38%
CHEMBL3776 Q14790 Caspase-8 85.55% 97.06%
CHEMBL5255 O00206 Toll-like receptor 4 84.54% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.18% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.11% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.21% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 83.11% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.99% 96.47%
CHEMBL268 P43235 Cathepsin K 82.44% 96.85%
CHEMBL236 P41143 Delta opioid receptor 82.43% 99.35%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.13% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.35% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 80.33% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 11193939
LOTUS LTS0057688
wikiData Q77380778