[17-acetyl-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy]tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pentanoate

Details

• Internal ID: c65bf497-3713-43bf-a061-2da4edbe2342
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [17-acetyl-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
• 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)C)OC(=O)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)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)C)OC(=O)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)O
• InChI: InChI=1S/C51H82O23/c1-20(19-66-46-40(62)39(61)36(58)30(17-52)71-46)7-10-32(55)70-29-16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,6)33(29)21(2)54)69-49-45(74-48-42(64)38(60)35(57)23(4)68-48)43(65)44(31(18-53)72-49)73-47-41(63)37(59)34(56)22(3)67-47/h8,20,22-23,25-31,33-49,52-53,56-65H,7,9-19H2,1-6H3
• InChI Key: OJBSJPFDQZUALV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₃
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.52468886 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: -2.10

Synonyms

• [17-acetyl-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy]tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pentanoate
• 3-((2,4-Bis-O-(6-deoxyhexopyranosyl)hexopyranosyl)oxy)-20-oxopregn-5-en-16-yl 5-(hexopyranosyloxy)-4-methylpentanoate

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	99.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.54%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.53%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.13%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	91.79%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.73%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.61%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.41%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.66%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.47%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.44%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.53%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.02%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.98%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.66%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.37%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.89%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.13%	94.08%
CHEMBL5028	O14672	ADAM10	81.73%	97.50%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.00%	98.46%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.46%	94.23%
CHEMBL1937	Q92769	Histone deacetylase 2	80.25%	94.75%

Plants that contains it

• Dioscorea collettii
• Dioscorea panthaica
• Dioscorea spongiosa

Cross-Links

• PubChem: 496772
• LOTUS: LTS0171286
• wikiData: Q105192972