General Information of the Compound
Compound ID
CP0189648
Compound Name
(4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
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Structure
Formula
C22H33NO3
Molecular Weight
359.51
Canonical SMILES
CC(C)CCOc1ccc2N[C@H](C3CCOCC3)[C@@H]3CCCO[C@@H]3c2c1
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InChI
InChI=1S/C22H33NO3/c1-15(2)7-13-25-17-5-6-20-19(14-17)22-18(4-3-10-26-22)21(23-20)16-8-11-24-12-9-16/h5-6,14-16,18,21-23H,3-4,7-13H2,1-2H3/t18-,21+,22-/m0/s1
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InChIKey
DTQWCHXPSGNTKM-BWAGFHJFSA-N
Physicochemical Property
logP
4.7999
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
39.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 71655748
ChEMBL ID
CHEMBL2338343
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 = 30 nM
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