General Information of the Compound
Compound ID
CP0479036
Compound Name
(6aR,9S,10aR)-3-(Adamantan-2-ylaminomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene-1,9-diol
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Structure
Formula
C26H37NO3
Molecular Weight
411.586
Canonical SMILES
CC1(C)Oc2cc(CNC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@@H]12
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InChI
InChI=1S/C26H37NO3/c1-26(2)21-4-3-19(28)12-20(21)24-22(29)10-16(11-23(24)30-26)13-27-25-17-6-14-5-15(8-17)9-18(25)7-14/h10-11,14-15,17-21,25,27-29H,3-9,12-13H2,1-2H3/t14?,15?,17?,18?,19-,20+,21+,25?/m0/s1
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InChIKey
RRWRCWRSJLFICX-PQFCWSIRSA-N
Physicochemical Property
logP
4.7221
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
61.72
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 46899613
ChEMBL ID
CHEMBL1214558
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 = 7500 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 = 25000 nM
   TI
   LI
   LO
   TS