2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: f9832af3-eb8b-470f-91e4-1d1b492b5c82
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C8(C3C(C(CC8)O)(C)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C8(C3C(C(CC8)O)(C)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C54H92O23/c1-22(2)11-10-14-54(9,77-48-43(69)39(65)36(62)29(75-48)21-70-46-41(67)38(64)34(60)27(19-55)73-46)24-12-16-52(7)32(24)25(57)17-30-51(6)15-13-31(58)50(4,5)45(51)26(18-53(30,52)8)72-49-44(40(66)35(61)28(20-56)74-49)76-47-42(68)37(63)33(59)23(3)71-47/h11,23-49,55-69H,10,12-21H2,1-9H3
• InChI Key: BKQLBIWHYYCPJF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₂O₂₃
• Molecular Weight: 1109.30 g/mol
• Exact Mass: 1108.60293918 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: -0.60

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	99.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.26%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.37%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.51%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.38%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.52%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.92%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.76%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	91.14%	95.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.63%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.53%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.11%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.21%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	87.92%	91.49%
CHEMBL259	P32245	Melanocortin receptor 4	85.28%	95.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.25%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.15%	89.00%
CHEMBL1977	P11473	Vitamin D receptor	84.53%	99.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.70%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.44%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.09%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.99%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.90%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.89%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.54%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.26%	100.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.12%	92.86%

Plants that contains it

• Panax japonicus

Cross-Links

• PubChem: 85412164
• LOTUS: LTS0129610
• wikiData: Q104937730