General Information of the Compound
Compound ID
CP0449575
Compound Name
(6aR,9S,10aR)-3-(1-adamantyl)-9-(2-hydroxyethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
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Structure
Formula
C27H38O3
Molecular Weight
410.598
Canonical SMILES
CC1(C)Oc2cc(cc(O)c2[C@@H]2C[C@@H](CCO)CC[C@@H]12)C12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C27H38O3/c1-26(2)22-4-3-16(5-6-28)10-21(22)25-23(29)11-20(12-24(25)30-26)27-13-17-7-18(14-27)9-19(8-17)15-27/h11-12,16-19,21-22,28-29H,3-10,13-15H2,1-2H3/t16-,17?,18?,19?,21-,22-,27?/m1/s1
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InChIKey
MTPKCUWFODAVJL-RRLKHSHUSA-N
Physicochemical Property
logP
5.9133
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
49.69
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 71662072
ChEMBL ID
CHEMBL2348470
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 = 365.3 nM
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