1-[3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone

Details

• Internal ID: 2c992468-3487-47b5-a5fc-6fa67912881b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC=C7C(=O)COC)C)C)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC=C7C(=O)COC)C)C)CO)O)O)O
• InChI: InChI=1S/C40H62O16/c1-17-27(43)29(45)31(47)36(51-17)55-34-26(15-41)54-38(35(33(34)49)56-37-32(48)30(46)28(44)18(2)52-37)53-20-10-12-39(3)19(14-20)6-7-21-22-8-9-24(25(42)16-50-5)40(22,4)13-11-23(21)39/h6,9,17-18,20-23,26-38,41,43-49H,7-8,10-16H2,1-5H3
• InChI Key: VDNGQXUEDLDBAA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₆
• Molecular Weight: 798.90 g/mol
• Exact Mass: 798.40378589 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.79%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.27%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.45%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.60%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.96%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	87.59%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.38%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.69%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.28%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.21%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.98%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.19%	97.36%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.18%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.32%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.31%	95.50%
CHEMBL5028	O14672	ADAM10	80.03%	97.50%

Plants that contains it

• Dioscorea futschauensis

Cross-Links

• PubChem: 85125003
• LOTUS: LTS0240800
• wikiData: Q105284269