[2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylheptan-3-yl] acetate

Details

• Internal ID: cf6249ad-872f-421a-aeb2-f1df8f9fc5bb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives
• IUPAC Name: [2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylheptan-3-yl] acetate
• SMILES (Canonical): CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OC(=O)C
• SMILES (Isomeric): CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OC(=O)C
• InChI: InChI=1S/C29H46O6/c1-17(25(35-18(2)30)10-11-26(3,4)33)20-9-14-29(34)22-16-24(32)23-15-19(31)7-12-27(23,5)21(22)8-13-28(20,29)6/h16-17,19-21,23,25,31,33-34H,7-15H2,1-6H3
• InChI Key: AXPOMMVUGJHIFF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₆
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.32943918 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.08%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.44%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.33%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	91.43%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.04%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.88%	96.61%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.32%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.95%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.40%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.75%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.61%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.56%	97.28%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.77%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.50%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.93%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.62%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	81.61%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	81.32%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.17%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.79%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.44%	92.62%

Plants that contains it

• Silene brahuica

Cross-Links

• PubChem: 15607746
• LOTUS: LTS0067887
• wikiData: Q104920706