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N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-pyrrole-2-carboxamide

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 6aacf1c2-b3b8-4658-8ca9-12fa1055dbe3
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-pyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H47N7O12/c1-24-40(58)52-38(28-18-30(54)22-31(55)19-28)45(63)53-39(29-20-32(56)23-33(57)21-29)46(64)65-25(2)37(44(62)50-35(42(60)48-24)16-26-10-5-3-6-11-26)51-43(61)36(17-27-12-7-4-8-13-27)49-41(59)34-14-9-15-47-34/h3-15,18-25,35-39,47,54-57H,16-17H2,1-2H3,(H,48,60)(H,49,59)(H,50,62)(H,51,61)(H,52,58)(H,53,63)
InChI Key BAIAJPQVHAPGNS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H47N7O12
Molecular Weight 889.90 g/mol
Exact Mass 889.32826996 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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Cochinmicin I, 7-(L-2-(3,5-dihydroxyphenyl)glycin)-
SCHEMBL29551549
DTXSID90932003
BAIAJPQVHAPGNS-UHFFFAOYSA-N
Glycine, D-2-(3,5-dihydroxyphenyl)-N-(D-2-(3,5-dihydroxyphenyl)-N-(N-(N-(N-(N-(2,3,4,5-tetrahydroprolyl)-L-phenylalanyl)-D-allothreonyl)-D-phenylalanyl)-D-alanyl)glycyl)-, xi-lactone
N-[12-Benzyl-3,6-bis(3,5-dihydroxyphenyl)-5,8,11,14-tetrahydroxy-9,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-3-phenyl-2-(1H-pyrrole-2-carboxamido)propanimidic acid
N-[12-Benzyl-3,6-bis(3,5-dihydroxyphenyl)-5,8,11,14-tetrahydroxy-9,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-3-phenyl-2-[(1H-pyrrole-2-carbonyl)amino]propanimidic acid

2D Structure

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2D Structure of N-[1-[[12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-pyrrole-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7422 74.22%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5545 55.45%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.8413 84.13%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.7809 78.09%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8570 85.70%
P-glycoprotein inhibitior + 0.7599 75.99%
P-glycoprotein substrate + 0.8277 82.77%
CYP3A4 substrate + 0.6846 68.46%
CYP2C9 substrate - 0.8070 80.70%
CYP2D6 substrate - 0.8536 85.36%
CYP3A4 inhibition - 0.7776 77.76%
CYP2C9 inhibition - 0.8420 84.20%
CYP2C19 inhibition - 0.7839 78.39%
CYP2D6 inhibition - 0.8710 87.10%
CYP1A2 inhibition - 0.8937 89.37%
CYP2C8 inhibition + 0.6847 68.47%
CYP inhibitory promiscuity - 0.5626 56.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6233 62.33%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.8257 82.57%
Skin corrosion - 0.9545 95.45%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7927 79.27%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5215 52.15%
skin sensitisation - 0.8871 88.71%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.5552 55.52%
Acute Oral Toxicity (c) III 0.6283 62.83%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.7502 75.02%
Thyroid receptor binding + 0.6085 60.85%
Glucocorticoid receptor binding + 0.6601 66.01%
Aromatase binding + 0.5499 54.99%
PPAR gamma + 0.7713 77.13%
Honey bee toxicity - 0.7639 76.39%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.7511 75.11%

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 99.58% 98.95%
CHEMBL3837 P07711 Cathepsin L 97.86% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.24% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.42% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.17% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.83% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.55% 97.64%
CHEMBL4072 P07858 Cathepsin B 92.53% 93.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.95% 97.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.18% 85.11%
CHEMBL2327 P21452 Neurokinin 2 receptor 86.74% 98.89%
CHEMBL1255126 O15151 Protein Mdm4 86.56% 90.20%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.39% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.30% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.80% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.20% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 81.11% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.33% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 80.22% 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 126763
LOTUS LTS0060243
wikiData Q82907640