4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexen-1-yl]butan-2-one

Details

• Internal ID: 888bd5be-f7f8-42eb-8774-e84b27aa681d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CC(=C(C(C3)(C)C)CCC(=O)C)C)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3CC(=C(C(C3)(C)C)CCC(=O)C)C)O)O)O)O)O)O
• InChI: InChI=1S/C25H42O11/c1-11-8-14(9-25(4,5)15(11)7-6-12(2)26)35-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)34-23/h13-14,16-24,27-32H,6-10H2,1-5H3/t13-,14+,16+,17-,18+,19+,20-,21+,22+,23+,24+/m0/s1
• InChI Key: LJCQPTANBJCPLT-DKSDZHBRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂O₁₁
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.27271215 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -1.90

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	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.04%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.66%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.56%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.09%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.86%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.92%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	85.48%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.83%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.59%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.80%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	82.92%	92.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.00%	89.05%

Plants that contains it

• Campanula medium

Cross-Links

• PubChem: 162994685
• LOTUS: LTS0172980
• wikiData: Q105152492