2-[4-Hydroxy-6-[4-hydroxy-6-[(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]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: c55c04a6-521c-4b44-8b82-55fad1c4e9e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[4-hydroxy-6-[4-hydroxy-6-[(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]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(CO1)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)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
• InChI: InChI=1S/C58H96O26/c1-52(2)14-15-57-23-76-58(31(57)16-52)13-9-30-54(5)11-10-33(53(3,4)29(54)8-12-55(30,6)56(58,7)17-32(57)63)81-50-45(84-49-42(72)39(69)36(66)26(19-60)78-49)37(67)28(22-75-50)80-51-46(83-47-40(70)34(64)24(62)21-74-47)43(73)44(27(20-61)79-51)82-48-41(71)38(68)35(65)25(18-59)77-48/h24-51,59-73H,8-23H2,1-7H3
• InChI Key: OGDFWINFUOKJHU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₆O₂₆
• Molecular Weight: 1209.40 g/mol
• Exact Mass: 1208.61898316 g/mol
• Topological Polar Surface Area (TPSA): 405.00 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	95.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.62%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL233	P35372	Mu opioid receptor	89.97%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.93%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.18%	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	86.97%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.06%	95.17%
CHEMBL4302	P08183	P-glycoprotein 1	85.97%	92.98%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.76%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	85.66%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.35%	92.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.13%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.02%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.70%	97.86%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.57%	91.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.94%	91.03%
CHEMBL1871	P10275	Androgen Receptor	82.86%	96.43%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.22%	97.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.87%	96.21%
CHEMBL259	P32245	Melanocortin receptor 4	81.73%	95.38%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.66%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.28%	98.99%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.08%	97.53%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.83%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.69%	95.58%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.20%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.03%	97.36%

Plants that contains it

• Cyclamen repandum

Cross-Links

• PubChem: 75151391
• LOTUS: LTS0130409
• wikiData: Q105191546