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

Details

• Internal ID: cc7acba2-d48a-490c-abdb-d4f12a76bef0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(5R,6R,8R,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10,14-dimethyl-1-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
• SMILES (Canonical): CC1C(=CC(OC1=O)C(C)(C2CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)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]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)COC(=O)C)C)O)C
• InChI: InChI=1S/C31H44O8/c1-17-14-25(39-26(35)18(17)2)29(6,36)22-10-12-27(4)21-15-24(34)31(37)11-7-8-23(33)28(31,5)20(21)9-13-30(22,27)16-38-19(3)32/h7-8,14,18,20-22,24-25,34,36-37H,9-13,15-16H2,1-6H3/t18?,20-,21+,22+,24+,25+,27-,28-,29+,30-,31-/m0/s1
• InChI Key: ZIVFNIJFAGYAHY-HJUMPRMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₈
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30361836 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 2.70

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	99.68%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.26%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.59%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.13%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.33%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.14%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.99%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.63%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.64%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.41%	95.56%
CHEMBL1871	P10275	Androgen Receptor	86.57%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.33%	93.04%
CHEMBL2581	P07339	Cathepsin D	84.68%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.43%	90.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.45%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.36%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.25%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.44%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.27%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.99%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.72%	94.45%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.29%	95.71%

Plants that contains it

• Physalis coztomatl

Cross-Links

• PubChem: 101403751
• LOTUS: LTS0121352
• wikiData: Q105377537