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

Details

• Internal ID: 70223c08-471d-4c2d-a27b-17e719cb6868
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (5S,6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2CC(C4C3(CCC(=O)C4)C)O)C)C(C)C
• SMILES (Isomeric): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CCC(=O)C4)C)O)C)C(C)C
• InChI: InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,18-20,22-27,31H,7,10-17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27-,28-,29-/m1/s1
• InChI Key: SMNKWVFYALWQPM-QMDQKXKOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₂
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.365430770 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.60

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	97.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.89%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.81%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.35%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	89.43%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.49%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	88.42%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	87.96%	95.93%
CHEMBL236	P41143	Delta opioid receptor	87.56%	99.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.03%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.65%	96.77%
CHEMBL1902	P62942	FK506-binding protein 1A	84.05%	97.05%
CHEMBL1871	P10275	Androgen Receptor	83.98%	96.43%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.26%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.15%	100.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.90%	88.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.81%	92.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.51%	82.69%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.22%	85.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.10%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.38%	93.56%

Plants that contains it

• Gynura japonica

Cross-Links

• PubChem: 162964968
• LOTUS: LTS0038053
• wikiData: Q105256034