(1R,2R,7R,10R,11S,14R,15S,16R)-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15-hydroxy-10,14,16-trimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadec-4-en-9-one

Details

• Internal ID: ab198329-f06f-4227-a9d4-6d7e5fb25a32
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives
• IUPAC Name: (1R,2R,7R,10R,11S,14R,15S,16R)-16-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-15-hydroxy-10,14,16-trimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadec-4-en-9-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C2(C3(CCC4(C3(CCC5C4CC=C6C5(C(=O)CC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)O2)O)C)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@]2([C@@]3(CC[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O2)O)C)C
• InChI: InChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3/t19-,20+,21-,22-,24-,25-,26+,27-,29-,30+,31+,32-,33-,34+/m1/s1
• InChI Key: BVSRDECOTMKNFS-HNIIEEJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈O₁₁
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.31966234 g/mol
• Topological Polar Surface Area (TPSA): 172.00 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	96.55%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.86%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.75%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	93.98%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.38%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.71%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.95%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.86%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.46%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.24%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.54%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.36%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	87.27%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	86.71%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.55%	91.07%
CHEMBL2581	P07339	Cathepsin D	84.03%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.23%	90.08%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.44%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	81.25%	92.50%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 21580962
• LOTUS: LTS0166111
• wikiData: Q104946836