2-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: bee9e1cc-1eb0-4ffa-9b1e-50193e576290
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(3-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C51H82O23/c1-19-8-13-51(65-18-19)20(2)29-42(74-51)34(58)30-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(29,30)5)67-47-44(73-45-38(62)35(59)31(55)21(3)66-45)40(64)41(28(17-54)70-47)71-48-43(37(61)33(57)27(16-53)69-48)72-46-39(63)36(60)32(56)26(15-52)68-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3
• InChI Key: QGOHEFZIBCRWRE-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): 355.00 Ų
• XlogP: -1.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.43%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	94.82%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.63%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.81%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.17%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.59%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.93%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.77%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.92%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.31%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.56%	97.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.81%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.78%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.48%	97.36%
CHEMBL237	P41145	Kappa opioid receptor	84.42%	98.10%
CHEMBL5255	O00206	Toll-like receptor 4	84.34%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.09%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.50%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.26%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.99%	94.73%

Plants that contains it

• Solanum laxum

Cross-Links

• PubChem: 85194473
• LOTUS: LTS0101706
• wikiData: Q105000146