(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 540524d5-f10f-49e3-8be9-26f0397e6feb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)CCC(C)O
• SMILES (Isomeric): CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)C)CC[C@@H](C)O
• InChI: InChI=1S/C24H42O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h13-14,16-22,25-31H,5-11H2,1-4H3/t13-,14-,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1
• InChI Key: KMKOQWRLJQCOTQ-RLVPMTPJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₂O₁₁
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.27271215 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -1.50

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	97.51%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.98%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.59%	96.09%
CHEMBL4302	P08183	P-glycoprotein 1	92.73%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.11%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.25%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.09%	96.47%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.21%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.99%	98.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.31%	96.61%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.10%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.60%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.00%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.68%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.90%	97.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.64%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	84.60%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.91%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.90%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.44%	89.05%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.93%	97.36%
CHEMBL4581	P52732	Kinesin-like protein 1	81.40%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.35%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.65%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.41%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.02%	96.00%

Plants that contains it

• Myrsine seguinii

Cross-Links

• PubChem: 10951275
• LOTUS: LTS0044277
• wikiData: Q105143007