(2R,3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

Details

• Internal ID: b660e602-d17d-408c-8e06-65412c04326e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
• IUPAC Name: (2R,3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
• SMILES (Isomeric): C[C@@H]([C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
• InChI: InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18-,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1
• InChI Key: VYUIKSFYFRVQLF-PPNKFNBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O₅
• Molecular Weight: 464.70 g/mol
• Exact Mass: 464.35017463 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 4.70

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	97.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.67%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.49%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.50%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.82%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.91%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.84%	85.31%
CHEMBL1914	P06276	Butyrylcholinesterase	88.35%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.92%	90.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.38%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.08%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.21%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	83.61%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.20%	96.38%
CHEMBL1902	P62942	FK506-binding protein 1A	82.94%	97.05%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.70%	92.88%
CHEMBL299	P17252	Protein kinase C alpha	82.69%	98.03%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.17%	93.03%
CHEMBL2996	Q05655	Protein kinase C delta	81.88%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.51%	95.93%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.00%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.80%	95.89%

Plants that contains it

• Arabidopsis thaliana
• Catharanthus roseus

Cross-Links

• PubChem: 162934955
• LOTUS: LTS0132867
• wikiData: Q105299478