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

Details

• Internal ID: 28388515-f3ba-44d0-a914-24825a56208d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives
• IUPAC Name: (3R,4R,6R)-6-[(1R)-1-hydroxy-1-[(1S,3R,8S,9S,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyloxan-2-one
• SMILES (Canonical): CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](OC(=O)[C@@H]1C)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)O
• InChI: InChI=1S/C40H64O15/c1-17-12-28(55-35(49)18(17)2)40(5,50)26-9-8-22-21-7-6-19-13-20(14-27(42)39(19,4)23(21)10-11-38(22,26)3)52-37-34(48)32(46)30(44)25(54-37)16-51-36-33(47)31(45)29(43)24(15-41)53-36/h6,17-18,20-34,36-37,41-48,50H,7-16H2,1-5H3/t17-,18-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,36-,37-,38+,39+,40-/m1/s1
• InChI Key: UGBPBWCHBDJYOY-VTCUMTAISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₄O₁₅
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.42452133 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 0.80

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	97.96%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.18%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.82%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.16%	91.11%
CHEMBL1871	P10275	Androgen Receptor	93.96%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.38%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.45%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	91.98%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.89%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.75%	95.93%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.12%	97.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.99%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.18%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.37%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	86.72%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.11%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.02%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.77%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	83.56%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.26%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.17%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.48%	90.08%
CHEMBL1951	P21397	Monoamine oxidase A	82.24%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.86%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.82%	96.90%
CHEMBL5028	O14672	ADAM10	81.81%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.67%	97.14%

Plants that contains it

• Withania somnifera

Cross-Links

• PubChem: 163006532
• LOTUS: LTS0190239
• wikiData: Q105272248