General Information of the Compound
Compound ID
CP0519498
Compound Name
(9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),3,5-tetraen-3-yl) acetate
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Structure
Formula
C23H30O4
Molecular Weight
370.489
Canonical SMILES
CCCCCc1cc(OC(C)=O)c2C3=C(CCC4(C)OC34)C(C)(C)Oc2c1
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InChI
InChI=1S/C23H30O4/c1-6-7-8-9-15-12-17(25-14(2)24)20-18(13-15)26-22(3,4)16-10-11-23(5)21(27-23)19(16)20/h12-13,21H,6-11H2,1-5H3
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InChIKey
DUBKRSFKSZSCBP-UHFFFAOYSA-N
Physicochemical Property
logP
5.2205
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
48.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 145986420
ChEMBL ID
CHEMBL4290707
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 573 nM
   TI
   LI
   LO
   TS
2
Ki = 286 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 927 nM
   TI
   LI
   LO
   TS
2
Ki = 464 nM
   TI
   LI
   LO
   TS