Natural Product: ENC001698

NPs Basic Information

Download MOL File
Name
Ethyl trans-2-hexenoate
Molecular Formula C8H14O2
IUPAC Name*
ethyl (E)-hex-2-enoate
SMILES
CCC/C=C/C(=O)OCC
InChI
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKey
SJRXWMQZUAOMRJ-VOTSOKGWSA-N
Synonyms
27829-72-7; Ethyl hex-2-enoate; Ethyl trans-2-hexenoate; Ethyl 2-hexenoate; ethyl (E)-hex-2-enoate; 2-Hexenoic acid, ethyl ester; 2-Hexenoic acid, ethyl ester, (2E)-; 1552-67-6; Ethyl (E)-2-hexenoate; Ethyl 2E-hexenoate; (2E)-2-Hexenoic Acid Ethyl Ester; FEMA No. 3675; (E)-ethyl hex-2-enoate; 2-Hexenoic acid, ethyl ester, (E)-; ethyl (2E)-hex-2-enoate; OL4EUZ6C13; Ethyl ester of 2-hexenoic acid; trans-2-Hexenoic Acid Ethyl Ester; Ethyl (E)hex-2-enoate; UNII-OL4EUZ6C13; EINECS 216-296-1; EINECS 248-681-5; Ethyl E-hex-2-enoate; AI3-33376; Ethyl(E)-hex-2-enoate; SCHEMBL755909; (E)-ETHYL 2-HEXENOATE; CHEBI:87514; DTXSID30885403; (E)-2-Hexenoic acid ethyl ester; (E)-Hex-2-enoic acid ethyl ester; ALBB-032755; CBA82972; ZINC2384556; FEMA NO. 4613, E-; LMFA07010852; MFCD00036541; AKOS015903428; CS-W018283; ETHYL TRANS-2-HEXENOATE [FHFI]; LS-13479; DB-003641; E0787; EN300-7399033; A876859; J-016890; (R)-tert-butyl 3-((S)-4-benzyl-2-oxooxazolidine-3- carbonyl)hexanoate
CAS 27829-72-7
PubChem CID 5364778
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: Fatty acid esters
          • Direct Parent: Fatty acid esters

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: 142.2 ALogp: 2.3
HBD: 0 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.445

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.223 MDCK Permeability: 0.00004550
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.263

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.891 Plasma Protein Binding (PPB): 63.96%
Volume Distribution (VD): 0.903 Fu: 33.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.949 CYP1A2-substrate: 0.226
CYP2C19-inhibitor: 0.51 CYP2C19-substrate: 0.517
CYP2C9-inhibitor: 0.096 CYP2C9-substrate: 0.599
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.244
CYP3A4-inhibitor: 0.064 CYP3A4-substrate: 0.239

ADMET: Excretion

Clearance (CL): 11.909 Half-life (T1/2): 0.857

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.01
Drug-inuced Liver Injury (DILI): 0.044 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.899 Carcinogencity: 0.735
Eye Corrosion: 0.99 Eye Irritation: 0.991
Respiratory Toxicity: 0.093
*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.