(1R,3R,5R,9R,10R,13R,14S,17S)-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Details

• Internal ID: 95d4fdcf-8493-4bb1-a713-d48ac312a11c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
• IUPAC Name: (1R,3R,5R,9R,10R,13R,14S,17S)-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC12CCC3C(=CC(=O)C4C3(C(CC(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
• SMILES (Isomeric): C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@@H](C[C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
• InChI: InChI=1S/C27H44O7/c1-23(2,32)9-8-21(30)26(5,33)20-7-11-27(34)17-14-19(29)18-12-15(28)13-22(31)25(18,4)16(17)6-10-24(20,27)3/h14-16,18,20-22,28,30-34H,6-13H2,1-5H3/t15-,16+,18+,20+,21-,22-,24-,25-,26-,27-/m1/s1
• InChI Key: YLEGNIQHVUHHFM-MVXUZTRZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₇
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.30870374 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 0.50

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	98.17%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	97.90%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.12%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.98%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.45%	82.69%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	93.12%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.20%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.36%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.58%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL1871	P10275	Androgen Receptor	84.27%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.77%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.73%	91.07%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.73%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.26%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.49%	93.99%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.64%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.59%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.24%	97.14%

Plants that contains it

• Silene otites
• Silene viridiflora

Cross-Links

• PubChem: 101142458
• LOTUS: LTS0127806
• wikiData: Q104666820