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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]-5-chloro-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 1ca43f2e-a5d1-4cc5-ab95-53ef641d83f2
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]-5-chloro-1H-pyrrole-2-carboxamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C2=CC(=CC(=C2)O)O)C3=CC(=CC(=C3)O)O)C)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6=CC=C(N6)Cl
SMILES (Isomeric) CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C2=CC(=CC(=C2)O)O)C3=CC(=CC(=C3)O)O)C)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6=CC=C(N6)Cl
InChI InChI=1S/C46H46ClN7O12/c1-23-40(59)53-38(27-17-29(55)21-30(56)18-27)45(64)54-39(28-19-31(57)22-32(58)20-28)46(65)66-24(2)37(44(63)51-34(42(61)48-23)15-25-9-5-3-6-10-25)52-43(62)35(16-26-11-7-4-8-12-26)50-41(60)33-13-14-36(47)49-33/h3-14,17-24,34-35,37-39,49,55-58H,15-16H2,1-2H3,(H,48,61)(H,50,60)(H,51,63)(H,52,62)(H,53,59)(H,54,64)
InChI Key SHHDTFPTYUGWHB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H46ClN7O12
Molecular Weight 924.30 g/mol
Exact Mass 923.2892976 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.21
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

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]-5-chloro-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 + 0.8613 86.13%
Caco-2 - 0.8683 86.83%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4984 49.84%
OATP2B1 inhibitior + 0.5653 56.53%
OATP1B1 inhibitior + 0.8339 83.39%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.8609 86.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9053 90.53%
P-glycoprotein inhibitior + 0.7613 76.13%
P-glycoprotein substrate + 0.8086 80.86%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition - 0.8246 82.46%
CYP2C9 inhibition - 0.8276 82.76%
CYP2C19 inhibition - 0.6540 65.40%
CYP2D6 inhibition - 0.8220 82.20%
CYP1A2 inhibition - 0.8392 83.92%
CYP2C8 inhibition + 0.7030 70.30%
CYP inhibitory promiscuity + 0.5759 57.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.4617 46.17%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.8104 81.04%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7533 75.33%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8672 86.72%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4787 47.87%
Acute Oral Toxicity (c) III 0.6370 63.70%
Estrogen receptor binding + 0.7888 78.88%
Androgen receptor binding + 0.7759 77.59%
Thyroid receptor binding + 0.6276 62.76%
Glucocorticoid receptor binding + 0.6558 65.58%
Aromatase binding + 0.5818 58.18%
PPAR gamma + 0.7638 76.38%
Honey bee toxicity - 0.7760 77.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9030 90.30%

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 99.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.03% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.01% 90.17%
CHEMBL3837 P07711 Cathepsin L 95.12% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.61% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.52% 97.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.12% 85.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.07% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.13% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.88% 99.17%
CHEMBL2568 P06737 Liver glycogen phosphorylase 89.01% 96.92%
CHEMBL2327 P21452 Neurokinin 2 receptor 88.79% 98.89%
CHEMBL3401 O75469 Pregnane X receptor 87.90% 94.73%
CHEMBL4072 P07858 Cathepsin B 87.86% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.67% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.05% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 82.81% 91.19%

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 85072480
LOTUS LTS0028185
wikiData Q104197300