2-[4-hydroxy-2-(hydroxymethyl)-6-[[17-[3-hydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: bdedfdc0-6805-46f8-b725-f8428541f306
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-[[17-[3-hydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• 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)CCC7C(C)C(CCC(C)COC8C(C(C(C(O8)CO)O)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)CCC7C(C)C(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O)C)C)CO)O)O)O
• InChI: InChI=1S/C51H86O21/c1-21(20-65-46-40(61)39(60)36(57)32(18-52)69-46)7-12-31(54)22(2)28-10-11-29-27-9-8-25-17-26(13-15-50(25,5)30(27)14-16-51(28,29)6)68-49-45(72-48-42(63)38(59)35(56)24(4)67-48)43(64)44(33(19-53)70-49)71-47-41(62)37(58)34(55)23(3)66-47/h8,21-24,26-49,52-64H,7,9-20H2,1-6H3
• InChI Key: YUAPCVBXJPIAQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₆O₂₁
• Molecular Weight: 1035.20 g/mol
• Exact Mass: 1034.56615975 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: -0.10

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	99.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.72%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.60%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.15%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.43%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.06%	89.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.11%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.66%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.59%	89.05%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.47%	97.36%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.01%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	87.38%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.22%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.06%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.90%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.89%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.09%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.59%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.95%	94.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.50%	98.46%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.61%	94.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.53%	100.00%

Plants that contains it

• Solanum viarum

Cross-Links

• PubChem: 74929198
• LOTUS: LTS0183438
• wikiData: Q27279974