General Information of the Compound
Compound ID
CP0458229
Compound Name
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
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Structure
Formula
C23H32O3
Molecular Weight
356.506
Canonical SMILES
CCCCCc1cc(OC(C)=O)c2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
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InChI
InChI=1S/C23H32O3/c1-6-7-8-9-17-13-20(25-16(3)24)22-18-12-15(2)10-11-19(18)23(4,5)26-21(22)14-17/h10,13-14,18-19H,6-9,11-12H2,1-5H3/t18-,19-/m1/s1
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InChIKey
WPRGTCVOBXQUHO-RTBURBONSA-N
Physicochemical Property
logP
5.9555
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
35.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 14589394
ChEMBL ID
CHEMBL4281658
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 = 87 nM
   TI
   LI
   LO
   TS
2
IC50 = 88 nM
   TI
   LI
   LO
   TS
3
Ki = 43 nM
   TI
   LI
   LO
   TS
4
Ki = 44 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 = 316 nM
   TI
   LI
   LO
   TS
2
IC50 = 518 nM
   TI
   LI
   LO
   TS
3
Ki = 158 nM
   TI
   LI
   LO
   TS
4
Ki = 259 nM
   TI
   LI
   LO
   TS