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

Details

• Internal ID: f43a657d-e024-4bcb-97a7-5185bd21c5f7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(8R,9S,10R,13R,14R,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
• SMILES (Canonical): CC1C(=CC(OC1=O)C(C)(C2(CCC3(C2(CCC4C3CC(=C5C4(C(=O)C=CC5)C)O)COC(=O)C)O)O)O)C
• SMILES (Isomeric): CC1C(=C[C@@H](OC1=O)[C@@](C)([C@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC(=C5[C@@]4(C(=O)C=CC5)C)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/h6,8,13,17,19,21,24,32,35-37H,7,9-12,14-15H2,1-5H3/t17?,19-,21+,24+,26+,27-,28+,29+,30-/m0/s1
• InChI Key: QCYYMVYCLQMDFI-OTSAIFMTSA-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: 1.10

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	99.17%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.04%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.85%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	93.69%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.95%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.65%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.40%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.61%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.58%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.42%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.64%	89.00%
CHEMBL233	P35372	Mu opioid receptor	88.50%	97.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.60%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.00%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.63%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.41%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.58%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.56%	93.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.40%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.40%	90.08%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.25%	82.38%
CHEMBL1902	P62942	FK506-binding protein 1A	81.62%	97.05%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.69%	94.00%

Plants that contains it

• Physalis coztomatl

Cross-Links

• PubChem: 101403755
• LOTUS: LTS0056381
• wikiData: Q105218671