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

Details

• Internal ID: c42f1985-8f6a-43bc-835b-4484123b93ee
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(5R,6R,8R,9S,10R,13S,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6,17-trihydroxy-10-methyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2(CC=C3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)COC(=O)C)O)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC=C3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)COC(=O)C)O)O)C
• InChI: InChI=1S/C30H40O9/c1-16-13-24(39-25(34)17(16)2)27(5,35)30(37)12-9-21-19-14-23(33)29(36)10-6-7-22(32)26(29,4)20(19)8-11-28(21,30)15-38-18(3)31/h6-7,9,19-20,23-24,33,35-37H,8,10-15H2,1-5H3/t19-,20+,23-,24-,26+,27+,28-,29+,30-/m1/s1
• InChI Key: QJTIYAVENVBOSV-KUFWAEPRSA-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: 0.60

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	99.02%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.66%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.66%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.19%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.09%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.89%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	90.40%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.93%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.41%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.92%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.79%	82.69%
CHEMBL2581	P07339	Cathepsin D	84.57%	98.95%
CHEMBL5028	O14672	ADAM10	84.29%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.76%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.66%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.29%	91.07%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.86%	89.05%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.82%	97.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.69%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.52%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	81.42%	89.63%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.78%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.41%	95.71%
CHEMBL1871	P10275	Androgen Receptor	80.30%	96.43%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 162970825
• LOTUS: LTS0119000
• wikiData: Q105222867