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(E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-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]hex-2-enamide

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 a7a6cc4e-462c-469c-897d-a4191e18aef5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-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]hex-2-enamide
SMILES (Canonical) CCCC=CC(=O)NC(CC1=CC=CC=C1)C(=O)NC2COC(=O)C3CCCN3C(=O)C(NC(=O)C(N(C(=O)C4CCCN4C2=O)C)C)C
SMILES (Isomeric) CCC/C=C/C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2COC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H]4CCCN4C2=O)C)C)C
InChI InChI=1S/C35H48N6O8/c1-5-6-8-17-29(42)37-25(20-24-13-9-7-10-14-24)31(44)38-26-21-49-35(48)28-16-12-19-41(28)32(45)22(2)36-30(43)23(3)39(4)34(47)27-15-11-18-40(27)33(26)46/h7-10,13-14,17,22-23,25-28H,5-6,11-12,15-16,18-21H2,1-4H3,(H,36,43)(H,37,42)(H,38,44)/b17-8+/t22-,23-,25-,26-,27-,28-/m0/s1
InChI Key DOYUNHASUZKGPZ-SGJSVLFISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48N6O8
Molecular Weight 680.80 g/mol
Exact Mass 680.35336251 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13S,16S,19S)-13,16,17-trimethyl-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]hex-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7562 75.62%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4251 42.51%
OATP2B1 inhibitior - 0.5657 56.57%
OATP1B1 inhibitior + 0.8219 82.19%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9642 96.42%
P-glycoprotein inhibitior + 0.8114 81.14%
P-glycoprotein substrate + 0.8533 85.33%
CYP3A4 substrate + 0.6895 68.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.5795 57.95%
CYP2C9 inhibition - 0.8836 88.36%
CYP2C19 inhibition - 0.9236 92.36%
CYP2D6 inhibition - 0.8679 86.79%
CYP1A2 inhibition - 0.8947 89.47%
CYP2C8 inhibition + 0.5785 57.85%
CYP inhibitory promiscuity - 0.9708 97.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6063 60.63%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6743 67.43%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8812 88.12%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7395 73.95%
Acute Oral Toxicity (c) III 0.6447 64.47%
Estrogen receptor binding + 0.7954 79.54%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding + 0.7083 70.83%
Aromatase binding + 0.5543 55.43%
PPAR gamma + 0.7544 75.44%
Honey bee toxicity - 0.8358 83.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9684 96.84%

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 99.90% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.29% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.67% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.66% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.28% 95.56%
CHEMBL4072 P07858 Cathepsin B 93.68% 93.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.66% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.24% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 90.80% 90.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.02% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.04% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.28% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.56% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.37% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.90% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.57% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.86% 93.56%
CHEMBL5028 O14672 ADAM10 82.72% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.43% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.43% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.68% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.64% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.04% 97.09%

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 163126727
LOTUS LTS0243914
wikiData Q104986331