Natural Product: ENC001554

NPs Basic Information

Download MOL File
Name
Myristoleic acid
Molecular Formula C14H26O2
IUPAC Name*
(Z)-tetradec-9-enoic acid
SMILES
CCCC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-
InChIKey
YWWVWXASSLXJHU-WAYWQWQTSA-N
Synonyms
Myristoleic acid; 544-64-9; (Z)-Tetradec-9-enoic acid; cis-9-tetradecenoic acid; 9Z-tetradecenoic acid; 9-Tetradecenoic acid, (9Z)-; (9Z)-tetradec-9-enoic acid; 9-Tetradecenoic acid; (Z)-9-Tetradecenoicacid; 9-Tetradecenoic acid, (Z)-; cis-Delta(9)-tetradecenoic acid; (9Z)-Tetradecenoic acid; CHEMBL456732; RF23WGD123; CHEBI:27781; 9-tetradecenoate; 9Z-tetradecenoate; cis-9-tetradecenoate; (9Z)-tetradecenoate; cis-Delta(9)-tetradecenoate; Myristolenic acid; Oleomyristic acid; 9-cis-Tetradecenoic acid; EINECS 208-876-8; Z-9-Tetradecenoic acid; Z-tetradec-9-enoic acid; cis-tetradec-9-enoic acid; Tetradecenoic acid (cis-9); UNII-RF23WGD123; (9Z)-9-Tetradecenoic acid; SCHEMBL109270; DTXSID5041568; ZINC4529321; BDBM50269530; LMFA01030051; Myristoleic acid, analytical standard; AKOS037645073; FA 14:1; CIS-.DELTA.9-TETRADECENOIC ACID; AS-56816; FA(14:1(9Z)); Myristoleic acid, >=99% (capillary GC); HY-113332; CS-0059626; C08322; Q58221; 14:1(N-5)
CAS 544-64-9
PubChem CID 5281119
ChEMBL ID CHEMBL456732
*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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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NPs Physi-Chem Properties

Molecular Weight: 226.35 ALogp: 5.1
HBD: 1 HBA: 2
Rotatable Bonds: 11 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 16 QED Weighted: 0.396

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.969 MDCK Permeability: 0.00003820
Pgp-inhibitor: 0.002 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.993
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.118 Plasma Protein Binding (PPB): 97.11%
Volume Distribution (VD): 0.358 Fu: 1.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.176 CYP1A2-substrate: 0.457
CYP2C19-inhibitor: 0.048 CYP2C19-substrate: 0.38
CYP2C9-inhibitor: 0.228 CYP2C9-substrate: 0.986
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.399
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.035

ADMET: Excretion

Clearance (CL): 2.901 Half-life (T1/2): 0.856

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.016 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.055 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.852 Carcinogencity: 0.187
Eye Corrosion: 0.941 Eye Irritation: 0.973
Respiratory Toxicity: 0.546
*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.