[17-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

Details

• Internal ID: a1395bde-fbf3-4980-9bf9-6408b41bd695
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)COC(=O)C)C
• SMILES (Isomeric): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)COC(=O)C)C
• InChI: InChI=1S/C30H40O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,19,23-27H,6-9,11,13-14,16H2,1-5H3
• InChI Key: FGHNAYQOKIGUIZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₅
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.28757437 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 5.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.10%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.29%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.11%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.06%	91.11%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.79%	91.65%
CHEMBL2581	P07339	Cathepsin D	88.73%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.81%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.77%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.95%	95.71%
CHEMBL5028	O14672	ADAM10	84.83%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.12%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.50%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.48%	89.05%
CHEMBL221	P23219	Cyclooxygenase-1	83.40%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.88%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.38%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.19%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	82.07%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.78%	97.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.34%	93.04%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.26%	94.80%
CHEMBL1871	P10275	Androgen Receptor	80.75%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.59%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.33%	94.45%

Plants that contains it

• Sideritis syriaca

Cross-Links

• PubChem: 14102732
• LOTUS: LTS0130812
• wikiData: Q105193330