2-[1-[1,7-dihydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[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]-4,5-dimethyl-2,3-dihydropyran-6-one

Details

• Internal ID: 87079c12-4374-4537-a128-93e7b6b0ae91
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives
• IUPAC Name: 2-[1-[1,7-dihydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[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]-4,5-dimethyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C(C=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)O)C)C
• SMILES (Isomeric): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C(C=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)O)C)C
• InChI: InChI=1S/C40H62O15/c1-16-10-25(53-36(50)17(16)2)18(3)21-6-7-22-29-23(8-9-39(21,22)4)40(5)19(12-24(29)42)11-20(13-28(40)43)52-38-35(49)33(47)31(45)27(55-38)15-51-37-34(48)32(46)30(44)26(14-41)54-37/h12,18,20-35,37-38,41-49H,6-11,13-15H2,1-5H3
• InChI Key: ZYUUDMNYEWKQSN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₅
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.40887127 g/mol
• Topological Polar Surface Area (TPSA): 245.00 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
CHEMBL220	P22303	Acetylcholinesterase	94.53%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.28%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.03%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.43%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.20%	93.04%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.96%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.24%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.04%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.92%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.92%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.19%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.29%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.32%	94.75%
CHEMBL5028	O14672	ADAM10	84.81%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.62%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.43%	97.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.85%	96.47%
CHEMBL1871	P10275	Androgen Receptor	81.78%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.34%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.37%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.13%	97.36%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.06%	91.07%

Plants that contains it

• Withania somnifera

Cross-Links

• PubChem: 163077004
• LOTUS: LTS0076908
• wikiData: Q105386440