(1R,5S)-2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl beta-D-glucopyranoside

Details

• Internal ID: d0d03013-d1c3-4622-a1f4-eccecaa73ddd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1=CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(=C)C
• SMILES (Isomeric): CC1=CCC(CC1OC2C(C(C(C(O2)CO)O)O)O)C(=C)C
• InChI: InChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4,10-20H,1,5-7H2,2-3H3
• InChI Key: IPOIBBMZOXJYFV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₆
• Molecular Weight: 314.37 g/mol
• Exact Mass: 314.17293854 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.50

Synonyms

• (1R,5S)-2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl beta-D-glucopyranoside
• 114673-98-2

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	96.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.78%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.75%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.74%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.64%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.52%	96.95%
CHEMBL2581	P07339	Cathepsin D	84.83%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.15%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.72%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.49%	95.89%

Plants that contains it

• Mentha spicata

Cross-Links

• PubChem: 14239306
• LOTUS: LTS0086768
• wikiData: Q105117365