2-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 59cabb4d-1452-4725-ad47-ed8a4b525c37
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
• SMILES (Isomeric): CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
• InChI: InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,8-22H2,1-7H3
• InChI Key: GQENXAKENMICMF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₆O₂₁
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.56615975 g/mol
• Topological Polar Surface Area (TPSA): 326.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.42%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.42%	94.45%
CHEMBL233	P35372	Mu opioid receptor	89.94%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.66%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.81%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.75%	95.50%
CHEMBL4302	P08183	P-glycoprotein 1	86.34%	92.98%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.33%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.51%	96.21%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.04%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	84.72%	94.75%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.70%	97.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.11%	91.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.00%	91.24%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.53%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.52%	98.99%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.51%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	82.32%	95.38%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.22%	97.28%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.22%	100.00%
CHEMBL3589	P55263	Adenosine kinase	82.20%	98.05%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.21%	97.53%
CHEMBL221	P23219	Cyclooxygenase-1	80.48%	90.17%
CHEMBL1871	P10275	Androgen Receptor	80.37%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.20%	92.62%

Plants that contains it

• Cyclamen repandum
• Lysimachia clethroides

Cross-Links

• PubChem: 75055025
• LOTUS: LTS0165512
• wikiData: Q105015334