[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate

Details

• Internal ID: a1d4a3aa-ca54-4e71-aead-15b739914bc7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
• IUPAC Name: [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
• SMILES (Canonical): CC(CC(C1C(O1)(C)C)OC(=O)C)C2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C
• SMILES (Isomeric): C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C
• InChI: InChI=1S/C29H44O4/c1-17(15-25(32-18(2)30)26-27(3,4)33-26)22-9-10-23-21-8-7-19-16-20(31)11-13-28(19,5)24(21)12-14-29(22,23)6/h16-17,21-26H,7-15H2,1-6H3/t17-,21+,22-,23+,24+,25+,26-,28+,29-/m1/s1
• InChI Key: GQKGDFOPNMTQJF-SQPKMRKBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₄
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.32395988 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 6.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	98.40%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.05%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.18%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.63%	100.00%
CHEMBL2581	P07339	Cathepsin D	93.11%	98.95%
CHEMBL1871	P10275	Androgen Receptor	93.09%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.13%	95.89%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.59%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	86.54%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.34%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.34%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.10%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	85.38%	91.19%
CHEMBL1940	Q13936	Voltage-gated L-type calcium channel alpha-1C subunit	85.32%	86.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.31%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.01%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.15%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.69%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.15%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.97%	92.62%
CHEMBL4581	P52732	Kinesin-like protein 1	80.29%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163031262
• LOTUS: LTS0209221
• wikiData: Q105015435