General Information of the Compound
Compound ID
CP0483085
Compound Name
2-[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-2-methylpropanoic acid
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Structure
Formula
C19H26O5
Molecular Weight
334.412
Canonical SMILES
CC(C)(C(O)=O)c1cc(O)c2[C@@H]3C[C@H](O)CC[C@H]3C(C)(C)Oc2c1
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InChI
InChI=1S/C19H26O5/c1-18(2,17(22)23)10-7-14(21)16-12-9-11(20)5-6-13(12)19(3,4)24-15(16)8-10/h7-8,11-13,20-21H,5-6,9H2,1-4H3,(H,22,23)/t11-,12-,13-/m1/s1
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InChIKey
HAHQDEMAJARYLR-JHJVBQTASA-N
Physicochemical Property
logP
3.17
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
86.99
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 89994950
ChEMBL ID
CHEMBL4533960
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 > 10000 nM
   TI
   LI
   LO
   TS