2-((1S,6S)-3-Methyl-6-(Prop-1-En-2-Yl)Cyclohex-2-Enyl)-5-Pentylbenzene-1,3-Diol

Details

• Internal ID: 48341cda-3041-4ee3-a33a-052f4bbcef16
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
• InChI: InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m1/s1
• InChI Key: QHMBSVQNZZTUGM-MSOLQXFVSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.50

Synonyms

• 2-((1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol
• RefChem:1060459
• 2-((1S,6S)-3-Methyl-6-(Prop-1-En-2-Yl)Cyclohex-2-Enyl)-5-Pentylbenzene-1,3-Diol
• (+)-Cannabidiol
• 74219-29-7
• (+)-CBD
• CHEMBL3810140
• Cannabidiol, (+)-
• T9W6TL93VP
• SCHEMBL1644403
• DTXSID10653182
• BDBM50174315
• 2-[(1S,6S)-3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol
• NS00001622
• Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, trans-(-)-
• 1,3-Benzenediol, 2-[(1S,6S)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-
• 1,3-Benzenediol, 2-[3-methyl-6-(1-methylethenyl)-3-cyclohexen-1-yl]-5-pentyl-
• 2-(6-Isopropenyl-3-methyl-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol-, (1R-trans)-
• 1,3-Benzenediol, 2-[3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-, (1S-trans)-
• CD0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL253	P34972	Cannabinoid CB2 receptor	372 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.67%	92.94%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.39%	96.25%
CHEMBL1951	P21397	Monoamine oxidase A	89.30%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.04%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.98%	100.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.95%	92.68%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.25%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.29%	99.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.46%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.82%	92.08%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.12%	95.17%
CHEMBL3202	P48147	Prolyl endopeptidase	81.23%	90.65%

Plants that contains it

• Cannabis sativa

Cross-Links

• PubChem: 36688143
• NPASS: NPC186385
• ChEMBL: CHEMBL3810140
• LOTUS: LTS0029554
• wikiData: Q82566891