General Information of the Compound
Compound ID
CP0311729
Compound Name
CHEBI:69686
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Synonyms
(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
(E,E)-N-(2-Methylpropyl)-2,4-decadienamide
(E,E)-N-Isobutyl-2,4-decadienamide
18836-52-7
2,4-DECADIENAMIDE, N-ISOBUTYL-, (E,E)-
2,4-Decadienamide, N-(2-methylpropyl)-, (2E,4E)-
2,4-Decadienamide, N-(2-methylpropyl)-, (E,E)-
8IS5231171
AI3-19560
BRN 1725967
CHEBI:69686
MAGQQZHFHJDIRE-BNFZFUHLSA-N
N-(2-Methylpropyl)-2,4-Decadienamide
N-Isobutyldeca-trans-2,trans-4-dienamide
Optaflow A
Pellitorin
Pellitorine
Pellitorine (6CI)
UNII-8IS5231171
trans-Pellitorin
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Structure
Formula
C14H25NO
Molecular Weight
223.36
Canonical SMILES
CCCCC\C=C\C=C\C(=O)NCC(C)C
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InChI
InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+
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InChIKey
MAGQQZHFHJDIRE-BNFZFUHLSA-N
CAS
109-26-2
18836-52-7
53608-76-7
Physicochemical Property
logP
3.4513
Rotatable Bonds
8
Heavy Atom Count
16
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
16

"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: 5318516
SID: 14773642
ChEMBL ID
CHEMBL271242
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 = 60440.54441 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Pellitorin )
Drug Name Pellitorin
Target(s)
ICAM1 messenger RNA (ICAM1 mRNA)
 Target Info 
Inhibitor