General Information of the Compound
Compound ID
CP0544518
Compound Name
2-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoic acid
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Structure
Formula
C20H26O5
Molecular Weight
346.423
Canonical SMILES
CC(C)(C(O)=O)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1
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InChI
InChI=1S/C20H26O5/c1-19(2,18(23)24)12-8-15(22)17-13-7-11(10-21)5-6-14(13)20(3,4)25-16(17)9-12/h5,8-9,13-14,21-22H,6-7,10H2,1-4H3,(H,23,24)/t13-,14-/m1/s1
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InChIKey
IRWHAWAGSJVGCV-ZIAGYGMSSA-N
Physicochemical Property
logP
3.3377
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
86.99
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 89994965
ChEMBL ID
CHEMBL4471161
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