General Information of the Compound
Compound ID
CP0573564
Compound Name
(4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
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Structure
Formula
C22H33NO
Molecular Weight
327.512
Canonical SMILES
CCCCc1ccc2N[C@H](C3CCCCC3)[C@@H]3CCCO[C@@H]3c2c1
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InChI
InChI=1S/C22H33NO/c1-2-3-8-16-12-13-20-19(15-16)22-18(11-7-14-24-22)21(23-20)17-9-5-4-6-10-17/h12-13,15,17-18,21-23H,2-11,14H2,1H3/t18-,21+,22-/m0/s1
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InChIKey
GXKAWSAMYCHECJ-BWAGFHJFSA-N
Physicochemical Property
logP
5.8713
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 71655351
ChEMBL ID
CHEMBL2338771
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS