[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate

Details

• Internal ID: ea490ae9-de4d-43ad-850e-fc0d71da6a7b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives
• IUPAC Name: [17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)OC(=O)C)C)CO)O)C
• SMILES (Isomeric): CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)OC(=O)C)C)CO)O)C
• InChI: InChI=1S/C46H70O20/c1-19-12-32(64-40(57)20(19)2)45(5,58)30-9-8-26-24-7-6-22-13-23(14-31(61-21(3)49)44(22,4)25(24)10-11-46(26,30)18-48)62-43-37(56)39(66-42-36(55)34(53)28(51)17-60-42)38(29(15-47)63-43)65-41-35(54)33(52)27(50)16-59-41/h6,23-39,41-43,47-48,50-56,58H,7-18H2,1-5H3
• InChI Key: WRBYBCDPZFZXGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₂₀
• Molecular Weight: 943.00 g/mol
• Exact Mass: 942.44604462 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: -2.00

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.44%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.06%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.28%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.21%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.41%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.54%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.19%	90.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.64%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.41%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.70%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.62%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.19%	93.04%
CHEMBL5028	O14672	ADAM10	86.00%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	85.54%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	84.35%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	84.10%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.05%	99.23%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.94%	94.01%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.60%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	83.05%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL325	Q13547	Histone deacetylase 1	82.01%	95.92%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.92%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.77%	93.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.55%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.12%	92.94%

Plants that contains it

• Dunalia brachyacantha

Cross-Links

• PubChem: 162943496
• LOTUS: LTS0083639
• wikiData: Q105311147