2-[1-[5,9-Dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

Details

• Internal ID: cdb42f75-0a14-4899-b4f6-7033c1b77df6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives
• IUPAC Name: 2-[1-[5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(CC(C6)OC7C(C(C(C(O7)CO)O)O)O)O)C)O)C)CO
• SMILES (Isomeric): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(CC(C6)OC7C(C(C(C(O7)CO)O)O)O)O)C)O)C)CO
• InChI: InChI=1S/C34H52O12/c1-14-9-21(44-30(41)17(14)12-35)15(2)18-5-6-19-24-20(7-8-32(18,19)3)33(4)23(37)10-16(11-34(33,42)29-28(24)46-29)43-31-27(40)26(39)25(38)22(13-36)45-31/h15-16,18-29,31,35-40,42H,5-13H2,1-4H3
• InChI Key: RRWWSMHWDKRGQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂O₁₂
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.34587709 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 1.60

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	96.86%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	95.14%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.01%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.05%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.95%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	90.37%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.77%	93.04%
CHEMBL226	P30542	Adenosine A1 receptor	87.51%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.48%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	86.89%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.83%	100.00%
CHEMBL4072	P07858	Cathepsin B	85.24%	93.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.19%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.50%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	84.41%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.89%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.69%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.58%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.72%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.23%	85.14%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.82%	92.86%

Plants that contains it

• Withania somnifera

Cross-Links

• PubChem: 162888923
• LOTUS: LTS0071832
• wikiData: Q105244408