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(2E,4E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexa-2,4-dienamide

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 91dd42b3-f882-4964-ab2c-0e144a771258
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2E,4E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexa-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48N6O8/c1-6-7-9-16-30(43)38-26(19-25-13-10-8-11-14-25)32(45)39-27-21-50-36(49)29-18-22(2)20-42(29)33(46)23(3)37-31(44)24(4)40(5)35(48)28-15-12-17-41(28)34(27)47/h6-11,13-14,16,22-24,26-29H,12,15,17-21H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)/b7-6+,16-9+/t22-,23+,24+,26+,27+,28+,29+/m1/s1
InChI Key QSAOHRAWNOMLMA-XTTYSSIGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N6O8
Molecular Weight 692.80 g/mol
Exact Mass 692.35336251 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.47
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexa-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6102 61.02%
Caco-2 - 0.8396 83.96%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.3941 39.41%
OATP2B1 inhibitior + 0.5676 56.76%
OATP1B1 inhibitior + 0.8294 82.94%
OATP1B3 inhibitior + 0.9264 92.64%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9695 96.95%
P-glycoprotein inhibitior + 0.8147 81.47%
P-glycoprotein substrate + 0.8733 87.33%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 0.6635 66.35%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition - 0.6125 61.25%
CYP2C9 inhibition - 0.8958 89.58%
CYP2C19 inhibition - 0.9301 93.01%
CYP2D6 inhibition - 0.9011 90.11%
CYP1A2 inhibition - 0.9120 91.20%
CYP2C8 inhibition + 0.6305 63.05%
CYP inhibitory promiscuity - 0.9772 97.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6000 60.00%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9297 92.97%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6459 64.59%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5160 51.60%
skin sensitisation - 0.8829 88.29%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7341 73.41%
Acute Oral Toxicity (c) III 0.6422 64.22%
Estrogen receptor binding + 0.7759 77.59%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding + 0.5781 57.81%
Glucocorticoid receptor binding + 0.7502 75.02%
Aromatase binding + 0.5621 56.21%
PPAR gamma + 0.7858 78.58%
Honey bee toxicity - 0.7876 78.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9550 95.50%

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 99.87% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.82% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.97% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.58% 98.33%
CHEMBL4072 P07858 Cathepsin B 93.44% 93.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.79% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.36% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.06% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.81% 94.66%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.33% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.91% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.76% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.05% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.81% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.74% 95.89%
CHEMBL5028 O14672 ADAM10 84.36% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.07% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.92% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.65% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.52% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.51% 90.17%
CHEMBL1902 P62942 FK506-binding protein 1A 80.37% 97.05%
CHEMBL3524 P56524 Histone deacetylase 4 80.35% 92.97%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.19% 93.56%

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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Cross-Links

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PubChem 101888485
LOTUS LTS0021884
wikiData Q105226825