General Information of the Compound
Compound ID
CP0394007
Compound Name
4-cyanobutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]acetate
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Structure
Formula
C23H29NO4
Molecular Weight
383.488
Canonical SMILES
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)OCCCCC#N)cc1OC2(C)C
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InChI
InChI=1S/C23H29NO4/c1-15-7-8-18-17(11-15)22-19(25)12-16(13-20(22)28-23(18,2)3)14-21(26)27-10-6-4-5-9-24/h7,12-13,17-18,25H,4-6,8,10-11,14H2,1-3H3/t17-,18-/m1/s1
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InChIKey
PILCYBQINBJYBH-QZTJIDSGSA-N
Physicochemical Property
logP
4.78268
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
79.55
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 121283196
ChEMBL ID
CHEMBL4098489
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01998, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.1 nM
   TI
   LI
   LO
   TS