General Information of the Compound
Compound ID
CP0446280
Compound Name
[(6aR,10aR)-9-hydroperoxy-6,6,9-trimethyl-3-pentyl-10,10a-dihydro-6aH-benzo[c]chromen-1-yl] 4-methylbenzenesulfonate
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Structure
Formula
C28H36O6S
Molecular Weight
500.657
Canonical SMILES
CCCCCc1cc(OS(=O)(=O)c2ccc(C)cc2)c2[C@@H]3CC(C)(OO)C=C[C@H]3C(C)(C)Oc2c1
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InChI
InChI=1S/C28H36O6S/c1-6-7-8-9-20-16-24-26(22-18-28(5,34-29)15-14-23(22)27(3,4)32-24)25(17-20)33-35(30,31)21-12-10-19(2)11-13-21/h10-17,22-23,29H,6-9,18H2,1-5H3/t22-,23-,28?/m1/s1
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InChIKey
JROLWGYWXKMHHA-TXUOUNKJSA-N
Physicochemical Property
logP
6.57442
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
82.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 145987144
ChEMBL ID
CHEMBL4291438
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)  4
1
IC50 = 97 nM
   TI
   LI
   LO
   TS
2
IC50 = 275 nM
   TI
   LI
   LO
   TS
3
Ki = 48 nM
   TI
   LI
   LO
   TS
4
Ki = 137 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)  4
1
IC50 = 421 nM
   TI
   LI
   LO
   TS
2
IC50 = 1750 nM
   TI
   LI
   LO
   TS
3
Ki = 211 nM
   TI
   LI
   LO
   TS
4
Ki = 876 nM
   TI
   LI
   LO
   TS