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[(3S,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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 bdf321dd-d98e-41c2-8ee1-bcaa241f9b36
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C=C)C)CO
SMILES (Isomeric) CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C=C)C)CO
InChI InChI=1S/C23H36O3/c1-4-16-6-8-20-19-7-5-17-13-18(26-15(2)25)9-12-23(17,14-24)21(19)10-11-22(16,20)3/h4,16-21,24H,1,5-14H2,2-3H3/t16-,17-,18-,19-,20-,21-,22+,23+/m0/s1
InChI Key QNJGOOGZUYFEMV-GCIAHNQISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36O3
Molecular Weight 360.50 g/mol
Exact Mass 360.26644501 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 - 0.5903 59.03%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8033 80.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.9146 91.46%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.8671 86.71%
P-glycoprotein inhibitior - 0.6820 68.20%
P-glycoprotein substrate - 0.8040 80.40%
CYP3A4 substrate + 0.7466 74.66%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition - 0.6850 68.50%
CYP2C9 inhibition - 0.7928 79.28%
CYP2C19 inhibition - 0.7797 77.97%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.8544 85.44%
CYP2C8 inhibition - 0.6195 61.95%
CYP inhibitory promiscuity - 0.8223 82.23%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6308 63.08%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9545 95.45%
Skin irritation - 0.6106 61.06%
Skin corrosion - 0.9669 96.69%
Ames mutagenesis - 0.7878 78.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7095 70.95%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8351 83.51%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6230 62.30%
Acute Oral Toxicity (c) III 0.7402 74.02%
Estrogen receptor binding + 0.9565 95.65%
Androgen receptor binding + 0.7057 70.57%
Thyroid receptor binding + 0.6382 63.82%
Glucocorticoid receptor binding + 0.9298 92.98%
Aromatase binding + 0.7142 71.42%
PPAR gamma + 0.6525 65.25%
Honey bee toxicity - 0.6139 61.39%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9951 99.51%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.94% 94.45%
CHEMBL233 P35372 Mu opioid receptor 93.91% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.16% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 92.15% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.89% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.01% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.49% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.07% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.80% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.72% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.47% 97.79%
CHEMBL237 P41145 Kappa opioid receptor 86.89% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.56% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.48% 82.69%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 83.48% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.82% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.96% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.83% 94.33%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 81.41% 82.05%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.40% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.29% 94.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.19% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.64% 89.05%

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 101959162
LOTUS LTS0234019
wikiData Q105224493