General Information of the Compound
Compound ID
CP0270621
Compound Name
PIPERROLEIN B
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Synonyms
(8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one
(E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one
30505-89-6
ACon1_000259
BRD-K04771916-001-01-8
CHEMBL256214
FAXXHNWVMKTOFF-UXBLZVDNSA-N
MCULE-4025815326
MEGxp0_000205
NCGC00180733-01
PIPERROLEIN B
Piperidine, 1-[(8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-
Piperidine, 1-[9-(1,3-benzodioxol-5-yl)-1-oxo-8-nonenyl]-, (
Piperidine, 1-[9-[3,4-(methylenedioxy)phenyl]-8-nonenoyl]-, (E)-
Piperolein B
Piperoleine B
SCHEMBL15471329
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Structure
Formula
C21H29NO3
Molecular Weight
343.467
Canonical SMILES
O=C(CCCCCC\C=C\c1ccc2OCOc2c1)N1CCCCC1
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InChI
InChI=1S/C21H29NO3/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/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
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InChIKey
FAXXHNWVMKTOFF-UXBLZVDNSA-N
Physicochemical Property
logP
4.7816
Rotatable Bonds
8
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: 21580213
SID: 56409569
ChEMBL ID
CHEMBL256214
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 = 39013.59653 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PIPERROLEIN B )
Drug Name PIPERROLEIN B
Target(s)
ICAM1 messenger RNA (ICAM1 mRNA)
 Target Info 
Inhibitor