General Information of the Compound
Compound ID
CP0373467
Compound Name
(6aR,9S,10aR)-6,6-Dimethyl-3-(2-oxa-tricyclo[3.3.1.1*3,7*]dec-1-yl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene-1,9-diol
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Structure
Formula
C24H32O4
Molecular Weight
384.516
Canonical SMILES
CC1(C)Oc2cc(cc(O)c2[C@@H]2C[C@@H](O)CC[C@@H]12)C12CC3CC(CC(C3)O1)C2
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InChI
InChI=1S/C24H32O4/c1-23(2)19-4-3-16(25)10-18(19)22-20(26)8-15(9-21(22)28-23)24-11-13-5-14(12-24)7-17(6-13)27-24/h8-9,13-14,16-19,25-26H,3-7,10-12H2,1-2H3/t13?,14?,16-,17?,18+,19+,24?/m0/s1
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InChIKey
XCXAXZOQRSPIMU-OJPMKQMKSA-N
Physicochemical Property
logP
4.612
Rotatable Bonds
1
Heavy Atom Count
28
Polar Areas
58.92
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 49863942
ChEMBL ID
CHEMBL1214560
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 = 540 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 = 1300 nM
   TI
   LI
   LO
   TS