[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 0b520659-f43b-4740-8842-d09c812edc72
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C
• SMILES (Isomeric): C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)\C(C)C
• InChI: InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h8,11,20-21,25-29H,9-10,12-19H2,1-7H3/b23-8-/t21-,25+,26+,27-,28+,29+,30+,31-/m1/s1
• InChI Key: UKVGAWCNOIELAQ-VXFIQSPPSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₂
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.40

Synonyms

• DTXSID00460387
• STIGMASTA-5,24(28)-DIEN-3-OL ACETATE
• Q63395246

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	99.04%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.97%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.69%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	95.24%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.56%	100.00%
CHEMBL240	Q12809	HERG	90.52%	89.76%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.11%	94.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.27%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.21%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.94%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.75%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.70%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.88%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.83%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	84.76%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.62%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.18%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.70%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.51%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.37%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.25%	94.23%
CHEMBL226	P30542	Adenosine A1 receptor	80.44%	95.93%
CHEMBL3837	P07711	Cathepsin L	80.36%	96.61%

Plants that contains it

• Baccharoides anthelmintica
• Cajanus cajan
• Dioscorea polystachya
• Wrightia tinctoria
• Zea mays

Cross-Links

• PubChem: 13322124
• LOTUS: LTS0195939
• wikiData: Q63395246