General Information of the Compound
Compound ID
CP0482647
Compound Name
(6aR,9S)-9-ethoxy-6,6,9-trimethyl-3-pentyl-7,8-dihydro-6aH-benzo[c]chromene-1,4-dione
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Structure
Formula
C23H32O4
Molecular Weight
372.505
Canonical SMILES
CCCCCC1=CC(=O)C2=C(OC(C)(C)[C@@H]3CC[C@](C)(OCC)C=C23)C1=O
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InChI
InChI=1S/C23H32O4/c1-6-8-9-10-15-13-18(24)19-16-14-23(5,26-7-2)12-11-17(16)22(3,4)27-21(19)20(15)25/h13-14,17H,6-12H2,1-5H3/t17-,23+/m1/s1
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InChIKey
IKNNPZHOLUQDDI-HXOBKFHXSA-N
Physicochemical Property
logP
4.8394
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
52.6
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: 145989291
ChEMBL ID
CHEMBL4289543
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 = 1840 nM
   TI
   LI
   LO
   TS
2
Ki = 919 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 = 4070 nM
   TI
   LI
   LO
   TS
2
Ki = 2034 nM
   TI
   LI
   LO
   TS