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

Details

• Internal ID: 18a23302-f598-4367-aa48-b3188f78444b
• 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)-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5=CC=CC(=O)C45C)O)COC(=O)C)O)O)O)C
• SMILES (Isomeric): CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5=CC=CC(=O)C45C)O)COC(=O)C)O)O)O)C
• InChI: InChI=1S/C30H40O9/c1-16-13-24(39-25(34)17(16)2)27(5,35)30(37)12-11-29(36)21-14-22(32)20-7-6-8-23(33)26(20,4)19(21)9-10-28(29,30)15-38-18(3)31/h6-8,19,21-22,24,32,35-37H,9-15H2,1-5H3
• InChI Key: NYUSQQNVOFOPQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₉
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.26723285 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 0.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.65%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	94.53%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.07%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.27%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.14%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.83%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.48%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.68%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.72%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.31%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.17%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.35%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.15%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	85.40%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.98%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.82%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.29%	91.07%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.22%	89.05%
CHEMBL5028	O14672	ADAM10	83.94%	97.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.00%	96.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.98%	95.71%

Plants that contains it

• Physalis coztomatl

Cross-Links

• PubChem: 73123621
• LOTUS: LTS0117247
• wikiData: Q105187704