General Information of the Compound
Compound ID
CP0090646
Compound Name
Dehydropipernoline
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Synonyms
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one
107584-38-3
9-(3,4-Methylenedioxy)-2,4,8-nonatrienoic acid piperidide
AC1O5SQM
CHEMBL483708
Dehydropipernoline
Dehydropipernonaline
KAYVDASZRFLFRZ-PQECNABGSA-N
MolPort-039-101-180
N-(9-(3,4-Methylenedioxyphenyl)-2,4,8-nonatrienoyl)piperidine
Piperidine, 1-(9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl)-, (E,E,E)-
Piperidine, 1-[(2E,4E,8E)-9-(1
Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl]-, (E,E,E)-
ZINC14658239
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Structure
Formula
C21H25NO3
Molecular Weight
339.435
Canonical SMILES
O=C(\C=C\C=C\CC\C=C\c1ccc2OCOc2c1)N1CCCCC1
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InChI
InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2+,10-6+,11-7+
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InChIKey
KAYVDASZRFLFRZ-PQECNABGSA-N
CAS
107584-38-3
Physicochemical Property
logP
4.3336
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
38.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 6439947
SID: 14952103
ChEMBL ID
CHEMBL483708
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: PT03788, Intercellular adhesion molecule 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 17676.17252 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Dehydropipernonaline )
Drug Name Dehydropipernonaline
Target(s)
ICAM1 messenger RNA (ICAM1 mRNA)
 Target Info 
Inhibitor