General Information of the Compound
Compound ID
CP0540414
Compound Name
2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methyl-N-pentylpropanamide
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Structure
Formula
C25H37NO3
Molecular Weight
399.575
Canonical SMILES
CCCCCNC(=O)C(C)(C)c1cc(O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
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InChI
InChI=1S/C25H37NO3/c1-7-8-9-12-26-23(28)24(3,4)17-14-20(27)22-18-13-16(2)10-11-19(18)25(5,6)29-21(22)15-17/h10,14-15,18-19,27H,7-9,11-13H2,1-6H3,(H,26,28)/t18-,19-/m1/s1
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InChIKey
ZJYOWSQATLFEBV-RTBURBONSA-N
Physicochemical Property
logP
5.5871
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
58.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 89994961
ChEMBL ID
CHEMBL4089791
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 = 2.8 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 = 9.2 nM
   TI
   LI
   LO
   TS