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[3-(7-Hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 3-methylsulfanyl-3-oxopropanoate

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 12bf6e5b-6275-4661-808d-3e35b1bd1edd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
IUPAC Name [3-(7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 3-methylsulfanyl-3-oxopropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O6S/c1-18(25(17-32(6)29(2,3)38-32)37-26(35)16-27(36)39-7)21-8-9-22-28-23(11-13-31(21,22)5)30(4)12-10-20(33)14-19(30)15-24(28)34/h10,12,14,18,21-25,28,34H,8-9,11,13,15-17H2,1-7H3
InChI Key ZTHHPKJCQKRAOJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O6S
Molecular Weight 558.80 g/mol
Exact Mass 558.30151036 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.67
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-(7-Hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] 3-methylsulfanyl-3-oxopropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9826 98.26%
Caco-2 - 0.7402 74.02%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7008 70.08%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8005 80.05%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9649 96.49%
P-glycoprotein inhibitior + 0.8194 81.94%
P-glycoprotein substrate + 0.6277 62.77%
CYP3A4 substrate + 0.7479 74.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8946 89.46%
CYP3A4 inhibition - 0.5718 57.18%
CYP2C9 inhibition - 0.7455 74.55%
CYP2C19 inhibition - 0.7608 76.08%
CYP2D6 inhibition - 0.9324 93.24%
CYP1A2 inhibition - 0.7233 72.33%
CYP2C8 inhibition + 0.7454 74.54%
CYP inhibitory promiscuity - 0.8565 85.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6413 64.13%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9479 94.79%
Skin irritation - 0.5379 53.79%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7796 77.96%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5800 58.00%
skin sensitisation - 0.7995 79.95%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5537 55.37%
Acute Oral Toxicity (c) III 0.4298 42.98%
Estrogen receptor binding + 0.7608 76.08%
Androgen receptor binding + 0.8041 80.41%
Thyroid receptor binding + 0.5828 58.28%
Glucocorticoid receptor binding + 0.8349 83.49%
Aromatase binding + 0.7342 73.42%
PPAR gamma + 0.7281 72.81%
Honey bee toxicity - 0.7266 72.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5650 56.50%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.55% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.58% 85.31%
CHEMBL2581 P07339 Cathepsin D 92.35% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 91.99% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.87% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.79% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.51% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.34% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.08% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 86.68% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.30% 89.00%
CHEMBL5028 O14672 ADAM10 83.75% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.54% 93.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.17% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 82.46% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.32% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.23% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.20% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.14% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.06% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 81.74% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.58% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.98% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.37% 99.17%

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 14160339
LOTUS LTS0016865
wikiData Q104667482