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

Details

• Internal ID: 73138dfb-1efc-4abe-8914-ade839afe4ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[4,5-dihydroxy-2-[4-hydroxy-6-[[2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)CO)CO9)O)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)CO)CO9)O)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C53H88O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h23-46,54-66H,8-22H2,1-7H3
• InChI Key: LTTSWSWZQNISIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₈O₂₂
• Molecular Weight: 1077.30 g/mol
• Exact Mass: 1076.57672443 g/mol
• Topological Polar Surface Area (TPSA): 346.00 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	95.59%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.47%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.65%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.87%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.58%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.46%	94.50%
CHEMBL2581	P07339	Cathepsin D	87.93%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.67%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.14%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.94%	96.61%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.90%	97.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.89%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.83%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.07%	96.21%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.10%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.57%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.22%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.15%	91.24%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.59%	89.44%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.91%	95.36%
CHEMBL259	P32245	Melanocortin receptor 4	82.61%	95.38%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.03%	97.56%
CHEMBL233	P35372	Mu opioid receptor	81.86%	97.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.65%	92.88%
CHEMBL3589	P55263	Adenosine kinase	81.31%	98.05%
CHEMBL1937	Q92769	Histone deacetylase 2	81.25%	94.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.13%	91.03%
CHEMBL237	P41145	Kappa opioid receptor	80.78%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.74%	89.05%
CHEMBL1977	P11473	Vitamin D receptor	80.17%	99.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.15%	94.00%

Plants that contains it

• Ardisia crenata
• Ardisia mamillata
• Lysimachia clethroides
• Myrsine seguinii

Cross-Links

• PubChem: 76401298
• LOTUS: LTS0044850
• wikiData: Q105157173