Natural Product: ENC001945

NPs Basic Information

Download MOL File
Name
15-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid
Molecular Formula C20H32O3
IUPAC Name*
(5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid
SMILES
CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
InChIKey
JSFATNQSLKRBCI-USWFWKISSA-N
Synonyms
15-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid; 15-Hete; (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid; ( inverted exclamation markA)15-HETE; 71030-36-9; (+/-)15-HETE; (5Z,8Z,11Z,13E)-15-HETE; 73836-87-0; 5,8,11,13-Eicosatetraenoicacid, 15-hydroxy-, (5Z,8Z,11Z,13E)-; (+/-)15-Hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid; SCHEMBL6382058; 15-HETE-[d8]; CHEBI:64017; LMFA03060087; HY-113336B; CS-0105808; 15-hydroxy-5Z,8Z,11Z,13E-icosatetraenoic acid; SR-01000946928; SR-01000946928-1; Q27132968
CAS 71030-36-9
PubChem CID 9966861
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Eicosanoids
          • Direct Parent: Hydroxyeicosatetraenoic a

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 320.5 ALogp: 5.1
HBD: 2 HBA: 3
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 57.5 Aromatic Rings: 0
Heavy Atoms: 23 QED Weighted: 0.253

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.223 MDCK Permeability: 0.00009400
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.093 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 97.39%
Volume Distribution (VD): 0.241 Fu: 1.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.198 CYP1A2-substrate: 0.734
CYP2C19-inhibitor: 0.067 CYP2C19-substrate: 0.593
CYP2C9-inhibitor: 0.127 CYP2C9-substrate: 0.991
CYP2D6-inhibitor: 0.087 CYP2D6-substrate: 0.89
CYP3A4-inhibitor: 0.124 CYP3A4-substrate: 0.076

ADMET: Excretion

Clearance (CL): 4.406 Half-life (T1/2): 0.914

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.709
Drug-inuced Liver Injury (DILI): 0.029 AMES Toxicity: 0.306
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.815
Skin Sensitization: 0.936 Carcinogencity: 0.695
Eye Corrosion: 0.009 Eye Irritation: 0.144
Respiratory Toxicity: 0.94
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001094 0.641 D0UE9X 0.627
ENC001549 0.564 D0O1TC 0.580
ENC001103 0.524 D06FEA 0.489
ENC001857 0.523 D0G2MW 0.426
ENC001584 0.506 D0Q5XX 0.426
ENC001535 0.506 D04RGA 0.413
ENC001661 0.506 D0V0IX 0.392
ENC001613 0.476 D0I4DQ 0.381
ENC001552 0.452 D0O1PH 0.351
ENC001544 0.435 D0OR6A 0.339
*Note: the compound similarity was calculated by RDKIT.