(1S,2S,3S,5S,9R,10R,13R,14S,17S)-1,2,3,14-tetrahydroxy-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: 1a74b0bc-4489-44b4-a929-6b8fe881b672
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
• IUPAC Name: (1S,2S,3S,5S,9R,10R,13R,14S,17S)-1,2,3,14-tetrahydroxy-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(C(C(C4)O)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@H]([C@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
• InChI: InChI=1S/C27H44O8/c1-23(2,33)9-8-20(30)26(5,34)19-7-11-27(35)15-12-17(28)16-13-18(29)21(31)22(32)25(16,4)14(15)6-10-24(19,27)3/h12,14,16,18-22,29-35H,6-11,13H2,1-5H3/t14-,16+,18-,19-,20+,21-,22+,24+,25+,26+,27+/m0/s1
• InChI Key: VJRBXZFHKYDEQV-SNQRIEIRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₈
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.30361836 g/mol
• Topological Polar Surface Area (TPSA): 159.00 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	99.01%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.36%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.57%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.29%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	93.44%	94.78%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.98%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.94%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.93%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	86.65%	83.82%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.02%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.91%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.91%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.89%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.05%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.52%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.44%	89.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.34%	90.24%

Plants that contains it

• Silene brahuica

Cross-Links

• PubChem: 162882303
• LOTUS: LTS0058765
• wikiData: Q105287467