(3S,5S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

• Internal ID: 0ebbbfe1-ca5d-496c-8dc7-8fa71504c1e1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3S,5S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
• SMILES (Isomeric): CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
• InChI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25-,26+,27+,28+,29-/m1/s1
• InChI Key: LGJMUZUPVCAVPU-JFBKYFIKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₂O
• Molecular Weight: 416.70 g/mol
• Exact Mass: 416.401816278 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 10.20

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
CHEMBL240	Q12809	HERG	97.11%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.67%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.09%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.71%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL238	Q01959	Dopamine transporter	89.12%	95.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.21%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.73%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.05%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.01%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.66%	90.71%
CHEMBL237	P41145	Kappa opioid receptor	86.06%	98.10%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.86%	89.05%
CHEMBL220	P22303	Acetylcholinesterase	84.76%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.05%	89.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.04%	96.38%
CHEMBL268	P43235	Cathepsin K	83.48%	96.85%
CHEMBL226	P30542	Adenosine A1 receptor	83.13%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.04%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.95%	91.11%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.73%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.52%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.55%	98.05%
CHEMBL4581	P52732	Kinesin-like protein 1	80.50%	93.18%
CHEMBL242	Q92731	Estrogen receptor beta	80.47%	98.35%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.45%	92.88%
CHEMBL202	P00374	Dihydrofolate reductase	80.06%	89.92%

Plants that contains it

• Alsophila podophylla
• Coffea racemosa
• Piper nigrum
• Terminalia hylodendron

Cross-Links

• PubChem: 15559400
• LOTUS: LTS0213187
• wikiData: Q105151396