Natural Product: ENC001094

NPs Basic Information

Download MOL File
Name
Arachidonic Acid
Molecular Formula C20H32O2
IUPAC Name*
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
InChIKey
YZXBAPSDXZZRGB-DOFZRALJSA-N
Synonyms
arachidonic acid; 506-32-1; arachidonate; (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid; Immunocytophyte; (all-Z)-5,8,11,14-Eicosatetraenoic acid; cis-5,8,11,14-Eicosatetraenoic acid; 5,8,11,14-Eicosatetraenoic acid, (all-Z)-; 5Z,8Z,11Z,14Z-eicosatetraenoic acid; all-cis-5,8,11,14-eicosatetraenoic acid; (5Z,8Z,11Z,14Z)-5,8,11,14-Eicosatetraenoic Acid; CHEMBL15594; CHEBI:15843; 27YG812J1I; Icosa-5,8,11,14-tetraenoic acid; 5Z,8Z,11Z,14Z-icosatetraenoic acid; FA 20:4; ARACHIDONIC ACID (20:4, n-6); 5,8,11,14-Eicosatetraenoic acid; C20:4; [1-14C]Arachidonic acid; (14C)Arachidonic acid; Arachidonic Acid, 99%; Arachidonicacid; Arachidonsaeure; Immunocytophyt; Vevodar; UNII-27YG812J1I; arachidonic-acid; CCRIS 6312; 1adl; 1gnj; 1vyg; EINECS 208-033-4; MFCD00004417; AI3-09613; (14C)-arachidonic acid; Spectrum5_001910; Arachidonic Acid, >97%; SCHEMBL16162; BSPBio_001539; MLS001361328; ARACHIDONIC ACID [MI]; (5Z,8Z,11Z,14Z)-5,8,11,14-Eikosatetraensaeure; BML3-B03; GTPL2391; ARACHIDONIC ACID [INCI]; 5,8,11,14-Eicosatetraenoate; DTXSID4040420; BDBM22319; ARACHIDONIC ACID [MART.]; ARACHIDONIC ACID [WHO-DD]; CHEBI:137828; HMS1361M21; HMS1791M21; HMS1989M21; HMS3402M21; HMS3649B05; ZINC4474696; 5Z,8Z,11Z,14Z-Eicosatetraenoate; Arachidonic acid, >95.0% (GC); 5,8,11,14-Eicosatetraenoic acid, labeled with carbon-14, (all-Z)-; Arachidonic acid, analytical standard; cis-D5,8,11,14-Eicosatetraenoate; LMFA01030001; s6185; AKOS015950830; CCG-214838; DB04557; FS-5880; 5,8,11,14-all-cis-Eicosatetraenoate; all-cis-5,8,11,14-Eicosatetraenoate; ARACHIDONIC ACID (20:4 n-6); IDI1_034009; cis-D5,8,11,14-Eicosatetraenoic acid; NCGC00094608-01; NCGC00094608-02; NCGC00094608-03; NCGC00094608-04; NCGC00094608-05; NCGC00094608-06; (5Z,8Z,11Z,14Z)-Icosatetraenoic acid; (all-Z)-5,8,11,14-Eicosatetraenoate; 93444-49-6; AC-14348; AC-33769; SMR000857374; 5,8,11,14-all-cis-Eicosatetraenoic acid; HY-109590; A0781; all-cis-eicosa-5,8,11,14-tetraenoic acid; CS-0032762; cis-Delta(5,8,11,14)-eicosatetraenoic acid; 5-cis,8-cis,11-cis,14-cis-Eicosatetraenoate; Arachidonic acid (in Tocrisolvetrade mark100); C00219; W15452; FA(20:4(5Z,8Z,11Z,14Z)); 5-cis,8-cis,11-cis,14-cis-Eicosatetraenoic acid; 506A321; A929392; Q407699; SR-01000838311; SR-01000838311-2; BRD-K03070961-001-02-8; BRD-K03070961-001-04-4; (5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoic acid; (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoicacid; (5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraenoic acid #; Arachidonic acid, from non-animal source, >=98.5% (GC); Arachidonic acid, from porcine liver, >=99% (GC), liquid; D18DBC10-379C-4E78-9A50-8B791A2F4E68; Arachidonic acid, from porcine liver, >=85% (capillary GC), liquid; Arachidonic acid, 1.0 mg/mL in ethanol, certified reference material; Arachidonic acid, from porcine liver, BioReagent, suitable for cell culture, >=99% (GC)
CAS 506-32-1
PubChem CID 444899
ChEMBL ID CHEMBL15594
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Long-chain fatty acids

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: 304.5 ALogp: 6.3
HBD: 1 HBA: 2
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 22 QED Weighted: 0.305

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.263 MDCK Permeability: 0.00007840
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.033 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 99.85%
Volume Distribution (VD): 0.735 Fu: 0.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.205 CYP1A2-substrate: 0.857
CYP2C19-inhibitor: 0.114 CYP2C19-substrate: 0.166
CYP2C9-inhibitor: 0.272 CYP2C9-substrate: 0.991
CYP2D6-inhibitor: 0.149 CYP2D6-substrate: 0.939
CYP3A4-inhibitor: 0.096 CYP3A4-substrate: 0.07

ADMET: Excretion

Clearance (CL): 3.007 Half-life (T1/2): 0.916

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.251
Drug-inuced Liver Injury (DILI): 0.006 AMES Toxicity: 0.945
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.349
Skin Sensitization: 0.959 Carcinogencity: 0.783
Eye Corrosion: 0.147 Eye Irritation: 0.409
Respiratory Toxicity: 0.855
*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
ENC001103 0.703 D0UE9X 0.818
ENC001549 0.667 D0O1TC 0.750
ENC001661 0.662 D0G2MW 0.571
ENC001857 0.654 D0Q5XX 0.571
ENC001945 0.641 D0O1PH 0.418
ENC001584 0.622 D0OR6A 0.398
ENC001535 0.622 D06FEA 0.361
ENC001098 0.571 D09SRR 0.340
ENC001554 0.521 D0PS6X 0.327
ENC001920 0.519 D04RGA 0.322
*Note: the compound similarity was calculated by RDKIT.