General Information of the Compound
Compound ID
CP0503163
Compound Name
(6E,8Z,11Z,14Z)-5-Hydroxy-icosa-6,8,11,14-tetraenoic acid
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Structure
Formula
C20H32O3
Molecular Weight
320.473
Canonical SMILES
CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(O)=O
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InChI
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+
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InChIKey
KGIJOOYOSFUGPC-XTDASVJISA-N
Physicochemical Property
logP
5.1875
Rotatable Bonds
14
Heavy Atom Count
23
Polar Areas
57.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 9862886
SID: 135656248
ChEMBL ID
CHEMBL17695
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 77000 nM
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