2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: c5290aba-e0b8-4a23-8ef0-176268367aa9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC11CCC(=C)CO1
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC11CCC(=C)CO1
• InChI: InChI=1S/C51H82O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h20-48,52-65H,1,5-18H2,2-4H3
• InChI Key: MLJWHBNFRZSTSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₄
• Molecular Weight: 1079.20 g/mol
• Exact Mass: 1078.51960348 g/mol
• Topological Polar Surface Area (TPSA): 376.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.76%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	93.35%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.34%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.53%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	89.89%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.45%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.21%	96.21%
CHEMBL259	P32245	Melanocortin receptor 4	88.10%	95.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.16%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.69%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	85.32%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.28%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.89%	95.89%
CHEMBL233	P35372	Mu opioid receptor	82.54%	97.93%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.36%	97.86%
CHEMBL4581	P52732	Kinesin-like protein 1	82.10%	93.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.14%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.78%	95.58%
CHEMBL5255	O00206	Toll-like receptor 4	80.74%	92.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.62%	93.04%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.13%	89.05%

Plants that contains it

• Chlorophytum borivilianum

Cross-Links

• PubChem: 74429091
• LOTUS: LTS0187306
• wikiData: Q105166769