Natural Product: ENC001098

NPs Basic Information

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Name
Docosahexaenoic Acid
Molecular Formula C22H32O2
IUPAC Name*
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChI
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey
MBMBGCFOFBJSGT-KUBAVDMBSA-N
Synonyms
Docosahexaenoic acid; Doconexent; 6217-54-5; Cervonic acid; cis-4,7,10,13,16,19-Docosahexaenoic acid; Docosahexaenoate; (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid; all-cis-DHA; Doconexento; Doconexentum; Doxonexent; AquaGrow Advantage; all-Z-Docosahexaenoic acid; Doconexent [INN]; Martek DHA HM; Ropufa 60; all-cis-4,7,10,13,16,19-Docosahexaenoic acid; (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid; Docosaheaenoic-acid; Docosahexaenoic acid (all-Z); CCRIS 7670; all-cis-docosa-4,7,10,13,16,19-hexaenoic acid; ZAD9OKH9JC; DOCOSAHEXANOIC ACID; (all-Z)-4,7,10,13,16,19-Docosahexaenoic acid; DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID; (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoic acid; CHEMBL367149; docosahexaenoic acid(DHA); CHEBI:28125; delta4,7,10,13,16,19-Docosahexaenoic acid; 4-cis,7-cis,10-cis,13-cis,16-cis,19-cis-Docosahexaenoic acid; 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid; Docosahexaenoic acid (c22:6 n3); OMEGA-3 MARINE TRIGLYCERIDES; MFCD00065722; 4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)-; FA 22:6; efalex; NCGC00161345-04; C22:6 (n-3); DOCOSAHEXAENOIC ACID (22:6 n-3); 22:6 n-3; 22:6(n-3); cis-4,7,10,13,16,19-Docosahexanoic acid; 4,7,10,13,16,19-Docosahexaenoic acid; C22:6n-3,6,9,12,15,18; Monolife 50; Marinol D 50TG; SR-05000002130; UNII-ZAD9OKH9JC; Doconexentum [INN-Latin]; Doconexento [INN-Spanish]; DHA-[21,21,22,22,22-d5]; Cervonate; DTXSID5040465; 1fdq; Algal DHA; Docohexanenoic Acid; Docosahexanenoic acid; all-Z-Docosahexaenoate; Spectrum5_002062; Docosahexaenoic acid (6CI); DSSTox_CID_20465; DSSTox_RID_79498; DSSTox_GSID_40465; SCHEMBL19577; BSPBio_001298; Docoshexaenoic Acid (Powder); MLS004773950; BML3-B02; GTPL1051; Retriacyl (proposed trade name); BCBcMAP01_000145; DOCOSAHEXAENOIC ACID [MI]; HMS1361A20; HMS1791A20; HMS1989A20; HMS3402A20; HMS3649J15; DOCOSAHEXAENOIC ACID [INCI]; HY-B2167; ZINC4474564; DOCOSAHEXAENOIC ACID [VANDF]; Tox21_111992; BDBM50210259; DOCOSAHEXAENOIC ACID [MART.]; LMFA01030185; DOCOSAHEXAENOIC ACID [USP-RS]; DOCOSAHEXAENOIC ACID [WHO-DD]; AKOS015962159; AC-1010; CCG-207958; CCG-208135; CS-6261; DB03756; KL-0761; IDI1_033768; 4,7,10,13,16,19-Docosahexaenoate; NCGC00161345-01; NCGC00161345-02; NCGC00161345-03; NCGC00161345-05; NCGC00161345-07; all cis- Docosahexaenoic acid (cis-DHA); SMR001881493; CAS-6217-54-5; cis-4,7,10,13,16,19-Docosahexanoate; D2226; S6454; C06429; H10987; AB01563379_01; DOCOSAHEXAENOIC ACID (DHA) (C22:6 N3); 217D545; Q423345; SR-05000002130-1; SR-05000002130-4; BRD-K39965020-001-02-6; 4,7,10,13,16,19-Docosahexaenoic acid, (all cis)-; A320050000; cis-4,7,10,13,16,19-Docosahexaenoic acid, >=98%; FA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)); z,z,z,z,z,z-docosa-4,7,10,13,16,19-hexaenoic acid; (all-Z)-4,7,10,13,16,19-Docosahexaenoic Acid, DHA; 800E8E72-BBF4-46F7-A60B-B8F2B54669C7; C22H32O2 (cis-4,7,10,13,16,19-docosahexaenoic acid); 4,7,10,13,16,19-Docosahexaenoic acid, (all-Z)- (8CI); cis-4,7,10,13,16,19-Docosahexaenoic acid, analytical standard; Docosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic Acid (22:6, n-3); (4Z,7Z,10Z,13Z,16Z, 19Z)-docosa-4,7,10,13,16,19-hexaenoic acid; (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4, 7,10,13,16,19-hexaenoic acid; (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19- hexaenoic acid; cis-4,7,13,16,19-Docosahexaenoic acid (stabilized with vitamine E); 4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)- (9CI); 1024594-51-1; 25377-50-8; cis-4,7,10,13,16,19-Docosahexaenoic acid, 500 mug/mL in ethanol, certified reference material
CAS 6217-54-5
PubChem CID 445580
ChEMBL ID CHEMBL367149
*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: Very long-chain fatty aci

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 328.5 ALogp: 6.2
HBD: 1 HBA: 2
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 24 QED Weighted: 0.369

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.304 MDCK Permeability: 0.00039038
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.058 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 100.76%
Volume Distribution (VD): 0.851 Fu: 0.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.069 CYP1A2-substrate: 0.871
CYP2C19-inhibitor: 0.082 CYP2C19-substrate: 0.121
CYP2C9-inhibitor: 0.112 CYP2C9-substrate: 0.991
CYP2D6-inhibitor: 0.18 CYP2D6-substrate: 0.962
CYP3A4-inhibitor: 0.131 CYP3A4-substrate: 0.081

ADMET: Excretion

Clearance (CL): 1.999 Half-life (T1/2): 0.949

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.286
Drug-inuced Liver Injury (DILI): 0.002 AMES Toxicity: 0.979
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.532
Skin Sensitization: 0.964 Carcinogencity: 0.918
Eye Corrosion: 0.024 Eye Irritation: 0.301
Respiratory Toxicity: 0.876
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.