(2R)-2-[(1R)-1-hydroxy-1-[(3R,8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7,8,9,11,12,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

Details

• Internal ID: 44c82826-9f23-49b2-9bf6-0a71bf93bd82
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives
• IUPAC Name: (2R)-2-[(1R)-1-hydroxy-1-[(3R,8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,7,8,9,11,12,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC=C5C4(C(=O)CC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)CO
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O)CO
• InChI: InChI=1S/C34H50O12/c1-16-11-25(46-29(41)19(16)14-35)33(4,42)23-8-10-34(43)21-6-5-17-12-18(44-30-28(40)27(39)26(38)22(15-36)45-30)13-24(37)32(17,3)20(21)7-9-31(23,34)2/h5,18,20-23,25-28,30,35-36,38-40,42-43H,6-15H2,1-4H3/t18-,20+,21-,22-,23+,25-,26-,27+,28-,30-,31-,32+,33-,34-/m1/s1
• InChI Key: QMXYKJHMLYEGKG-UVPMUZRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₀O₁₂
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.33022703 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 0.00

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	98.59%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	96.24%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.09%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.55%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.64%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.43%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.73%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.09%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.93%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.42%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.58%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.20%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.55%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.89%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	80.89%	92.50%
CHEMBL3524	P56524	Histone deacetylase 4	80.65%	92.97%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.38%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.20%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.08%	96.21%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 10580106
• LOTUS: LTS0021768
• wikiData: Q105224240