General Information of the Compound
Compound ID
CP0429003
Compound Name
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone
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Structure
Formula
C21H23NO4
Molecular Weight
353.418
Canonical SMILES
CC1(C)Oc2cc(cc(O)c2[C@@H]2C[C@H](O)CC[C@@H]12)C(=O)c1cccnc1
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InChI
InChI=1S/C21H23NO4/c1-21(2)16-6-5-14(23)10-15(16)19-17(24)8-13(9-18(19)26-21)20(25)12-4-3-7-22-11-12/h3-4,7-9,11,14-16,23-24H,5-6,10H2,1-2H3/t14-,15-,16-/m1/s1
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InChIKey
XSAXIVRKDVHLPH-BZUAXINKSA-N
Physicochemical Property
logP
3.4338
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
79.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 66552247
SID: 152145028
ChEMBL ID
CHEMBL2064064
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: PT01998, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 1000 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)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS