General Information of the Compound
Compound ID
CP0451011
Compound Name
[(6aR,10S,10aR)-10-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-methylbenzenesulfonate
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Structure
Formula
C28H36O5S
Molecular Weight
484.658
Canonical SMILES
CCCCCc1cc(OS(=O)(=O)c2ccc(C)cc2)c2[C@@H]3[C@H](O)C(C)=CC[C@H]3C(C)(C)Oc2c1
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InChI
InChI=1S/C28H36O5S/c1-6-7-8-9-20-16-23-26(25-22(28(4,5)32-23)15-12-19(3)27(25)29)24(17-20)33-34(30,31)21-13-10-18(2)11-14-21/h10-14,16-17,22,25,27,29H,6-9,15H2,1-5H3/t22-,25-,27-/m1/s1
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InChIKey
DRUFUMSJTHQNCK-AVPJRLCVSA-N
Physicochemical Property
logP
6.07712
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
72.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 145988974
ChEMBL ID
CHEMBL4292923
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 1280 nM
   TI
   LI
   LO
   TS
2
Ki = 642 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)  2
1
IC50 = 1110 nM
   TI
   LI
   LO
   TS
2
Ki = 552 nM
   TI
   LI
   LO
   TS