General Information of the Compound
Compound ID
CP0454409
Compound Name
[(6aR,10aR)-3-(1-adamantyl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2-dimethylpropanoate
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Structure
Formula
C31H42O4
Molecular Weight
478.673
Canonical SMILES
CC(C)(C)C(=O)OCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C31H42O4/c1-29(2,3)28(33)34-17-18-6-7-24-23(11-18)27-25(32)12-22(13-26(27)35-30(24,4)5)31-14-19-8-20(15-31)10-21(9-19)16-31/h6,12-13,19-21,23-24,32H,7-11,14-17H2,1-5H3/t19?,20?,21?,23-,24-,31?/m1/s1
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InChIKey
OHLPUHVXEGUPBR-BYOOMSNPSA-N
Physicochemical Property
logP
7.0403
Rotatable Bonds
3
Heavy Atom Count
35
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 71662073
ChEMBL ID
CHEMBL2348471
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 = 49.2 nM
   TI
   LI
   LO
   TS