2-[1-[6-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-2,3-dihydropyran-6-one

Details

• Internal ID: b2ba449f-21a1-438f-aa3a-782ffa20f8fb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives
• IUPAC Name: 2-[1-[6-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)O
• SMILES (Isomeric): CC1=CCC(OC1=O)C(C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)O
• InChI: InChI=1S/C47H74O19/c1-20-6-7-24(62-39(20)59)21(2)30-22(50)14-45(5)28-9-8-27-43(3,19-49)29(10-11-46(27)18-47(28,46)13-12-44(30,45)4)65-42-38(31(52)23(51)16-60-42)66-41-37(58)35(56)33(54)26(64-41)17-61-40-36(57)34(55)32(53)25(15-48)63-40/h6,21-38,40-42,48-58H,7-19H2,1-5H3
• InChI Key: YUCORSXPQUBWMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₉
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.48243013 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: 0.30

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	99.32%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	98.23%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.22%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.06%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.23%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.63%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.79%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.55%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.26%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	85.24%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.18%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.17%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.09%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.86%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	84.63%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.14%	96.61%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.95%	92.88%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.80%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.79%	86.92%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.19%	95.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.60%	90.08%

Plants that contains it

• Aquilegia flabellata

Cross-Links

• PubChem: 162973315
• LOTUS: LTS0052638
• wikiData: Q105362596