(3S,5R,6R,8S,9R,10S,11R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9,11-pentol

Details

• Internal ID: 4654b403-9743-4e81-be96-09bec8d1c2b4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
• IUPAC Name: (3S,5R,6R,8S,9R,10S,11R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9,11-pentol
• SMILES (Canonical): CC(C)C(C)C1(CC1C(C)C2CCC3C2(CC(C4(C3CC(C5(C4(CCC(C5)O)C)O)O)O)O)C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@]3([C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)O)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
• InChI: InChI=1S/C30H52O5/c1-16(2)18(4)26(5)14-23(26)17(3)20-8-9-21-22-12-24(32)29(34)13-19(31)10-11-28(29,7)30(22,35)25(33)15-27(20,21)6/h16-25,31-35H,8-15H2,1-7H3/t17-,18+,19-,20+,21-,22-,23+,24+,25+,26+,27+,28-,29-,30-/m0/s1
• InChI Key: XZEUVIHLCFNVAG-LMGHJCMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₅
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.38147475 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.00

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2808	Q13133	LXR-alpha	50 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.17%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.89%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.90%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.67%	96.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.70%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	90.79%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.47%	94.45%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	90.17%	87.16%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.39%	92.86%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.83%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.70%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	86.79%	98.03%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.80%	95.69%
CHEMBL259	P32245	Melanocortin receptor 4	85.63%	95.38%
CHEMBL238	Q01959	Dopamine transporter	85.58%	95.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.26%	100.00%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	85.05%	99.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.55%	95.89%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.92%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.62%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.87%	96.77%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.44%	92.78%
CHEMBL1871	P10275	Androgen Receptor	82.30%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.06%	89.05%
CHEMBL4302	P08183	P-glycoprotein 1	81.22%	92.98%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.07%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	80.62%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.51%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101088152
• LOTUS: LTS0105505
• wikiData: Q105344880