CANNABINOL

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Synonyms
Status
Molecule Category Free-form
UNII 7UYP6MC9GH
EPA CompTox DTXSID3048996

Structure

InChI Key VBGLYOIFKLUMQG-UHFFFAOYSA-N
Smiles CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChI
InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26O2
Molecular Weight 310.44
AlogP 5.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - 541 -
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - 79 -
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - 148 -
Enzyme Hydrolase
- - - - 46
Ion channel Voltage-gated ion channel Transient receptor potential channel
180 210 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Cannabinoid receptor
73-316.23 - - 13-392.2 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
73-75 - - 13-541 -
Mus musculus
- - - - 46
Rattus norvegicus
180-316.23 210 - - -

Cross References

Resources Reference
ChEBI 3360
ChEMBL CHEMBL74415
DrugBank DB14737
FDA SRS 7UYP6MC9GH
Guide to Pharmacology 740
KEGG C07580
PubChem 2543
SureChEMBL SCHEMBL121085
ZINC ZINC000001530833
CONTENTS