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[(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-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 b056c17c-b5d0-41ee-8e81-49b6ccde196b
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 [(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O5/c1-17(25(34-18(2)31)16-30(7)27(3,4)35-30)21-8-9-22-26-23(11-13-29(21,22)6)28(5)12-10-20(32)14-19(28)15-24(26)33/h10,12,14,17,21-26,33H,8-9,11,13,15-16H2,1-7H3/t17-,21+,22-,23-,24+,25+,26-,28-,29+,30-/m0/s1
InChI Key FOOICJVUXQJOTQ-PSCKFUJLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O5
Molecular Weight 484.70 g/mol
Exact Mass 484.31887450 g/mol
Topological Polar Surface Area (TPSA) 76.10 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-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 + 0.9873 98.73%
Caco-2 - 0.6826 68.26%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7539 75.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8007 80.07%
OATP1B3 inhibitior + 0.8748 87.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9553 95.53%
P-glycoprotein inhibitior + 0.7627 76.27%
P-glycoprotein substrate - 0.5253 52.53%
CYP3A4 substrate + 0.7368 73.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9025 90.25%
CYP3A4 inhibition - 0.5536 55.36%
CYP2C9 inhibition - 0.7436 74.36%
CYP2C19 inhibition - 0.8579 85.79%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.6981 69.81%
CYP2C8 inhibition + 0.6719 67.19%
CYP inhibitory promiscuity - 0.8559 85.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6316 63.16%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9573 95.73%
Skin irritation + 0.6080 60.80%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.5327 53.27%
Human Ether-a-go-go-Related Gene inhibition + 0.7023 70.23%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5050 50.50%
skin sensitisation - 0.7794 77.94%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6100 61.00%
Acute Oral Toxicity (c) I 0.4192 41.92%
Estrogen receptor binding + 0.7880 78.80%
Androgen receptor binding + 0.8036 80.36%
Thyroid receptor binding + 0.6003 60.03%
Glucocorticoid receptor binding + 0.8294 82.94%
Aromatase binding + 0.7574 75.74%
PPAR gamma + 0.6371 63.71%
Honey bee toxicity - 0.7664 76.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9945 99.45%

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 98.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.45% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.27% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.38% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.30% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.14% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.76% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 90.08% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.84% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.83% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 87.74% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.33% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.10% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.21% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.46% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.07% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 83.71% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.57% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.63% 92.62%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.45% 92.95%
CHEMBL255 P29275 Adenosine A2b receptor 82.21% 98.59%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.85% 89.05%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.60% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 80.45% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.17% 94.00%

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 100972524
LOTUS LTS0042698
wikiData Q104667738