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

Details

• Internal ID: d47244ce-6967-499c-ac49-856c892015ea
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
• IUPAC Name: (2S,3R,5S,9S,10R,13S,14R,17S)-2,3,5-trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC1(OC(C(O1)(C)C2CCC3C2(CCC4C3=CC(=O)C5(C4(CC(C(C5)O)O)C)O)C)CCC(C)(C)O)C
• SMILES (Isomeric): C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@H]1CC[C@@H]2[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C
• InChI: InChI=1S/C30H48O7/c1-25(2,34)12-11-24-29(7,37-26(3,4)36-24)22-9-8-18-17-14-23(33)30(35)16-21(32)20(31)15-28(30,6)19(17)10-13-27(18,22)5/h14,18-22,24,31-32,34-35H,8-13,15-16H2,1-7H3/t18-,19-,20-,21+,22-,24+,27-,28+,29+,30+/m0/s1
• InChI Key: KQOBFISXTUAIFI-CVHWEFHSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₇
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.34000387 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.01%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.89%	96.61%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.55%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.17%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.42%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.37%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.63%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.77%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.49%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.06%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.71%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.87%	85.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.70%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.08%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.03%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.89%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.83%	94.00%
CHEMBL1977	P11473	Vitamin D receptor	80.80%	99.43%

Plants that contains it

• Stachyurus himalaicus

Cross-Links

• PubChem: 162931247
• LOTUS: LTS0131638
• wikiData: Q105144661