General Information of the Compound
Compound ID
CP0530595
Compound Name
US8962837, Sterculic acid
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Synonyms
1-Cyclopropene-1-octanoic acid, 2-octyl-
2-Octyl-1-cyclopropene-1-octanoic acid homopolymer
2-octyl-1-cyclopropene-1-octanoic acid
55088-60-3
738-87-4
8-(2-octylcyclopropen-1-yl)octanoic acid
9,10-methylene-9-octadecenoic acid
AC1L20NB
CHEBI:9261
CHEMBL3677268
FA(19:1)(cyclo)
HSDB 3904
MXV06G5ROK
PubChem20404
SCHEMBL31295
STERCULIC ACID
Sterculia-Saeure
Sterculic acid
Sterculinic acid
Sterculinsaeure
UNII-MXV06G5ROK
US8962837, Sterculic acid
omega-(2-n-octylcycloprop-1-enyl)octanoic acid
ster-culic acid
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Structure
Formula
C19H34O2
Molecular Weight
294.479
Canonical SMILES
CCCCCCCCC1=C(CCCCCCCC(O)=O)C1
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InChI
InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
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InChIKey
PQRKPYLNZGDCFH-UHFFFAOYSA-N
CAS
55088-60-3
738-87-4
Physicochemical Property
logP
6.2526
Rotatable Bonds
15
Heavy Atom Count
21
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
21

"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: 12921
SID: 14775872
ChEMBL ID
CHEMBL3677268
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: PT01587, Stearoyl-CoA desaturase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Sterculic acid )
Drug Name Sterculic acid
Target(s)
Acyl-CoA desaturase (SCD)
 Target Info 
Inhibitor