[(1S,2R,7S,9R,11R,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-2,12-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate

Details

• Internal ID: f21d867b-cf0c-430b-b244-f44eef95f247
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(1S,2R,7S,9R,11R,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-2,12-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
• SMILES (Canonical): CC1C(=CC(OC1=O)C(C)(C2CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)COC(=O)C)C)O)C
• SMILES (Isomeric): CC1C(=C[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)COC(=O)C)C)O)C
• InChI: InChI=1S/C31H42O7/c1-17-14-24(37-26(34)18(17)2)29(6,35)22-10-12-27(4)21-15-25-31(38-25)11-7-8-23(33)28(31,5)20(21)9-13-30(22,27)16-36-19(3)32/h7-8,14,18,20-22,24-25,35H,9-13,15-16H2,1-6H3/t18?,20-,21+,22+,24+,25+,27-,28-,29+,30-,31+/m0/s1
• InChI Key: HFOWXOQFYGPBMI-YEEYZRAISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₇
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.29305367 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.70

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	99.52%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.60%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.42%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.75%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.57%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.74%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.66%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.74%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.20%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.17%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	83.88%	94.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.44%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.37%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.34%	96.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.27%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.58%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.11%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.89%	95.89%
CHEMBL233	P35372	Mu opioid receptor	80.67%	97.93%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.61%	97.28%
CHEMBL1871	P10275	Androgen Receptor	80.59%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.51%	96.61%

Plants that contains it

• Physalis coztomatl

Cross-Links

• PubChem: 101403753
• LOTUS: LTS0262972
• wikiData: Q105027433