Natural Product: ENC000747

NPs Basic Information

Download MOL File
Name
Allyl valerate
Molecular Formula C8H14O2
IUPAC Name*
prop-2-enyl pentanoate
SMILES
CCCCC(=O)OCC=C
InChI
InChI=1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3
InChIKey
PWYXVVREDGESBB-UHFFFAOYSA-N
Synonyms
Allyl valerate; 6321-45-5; Allyl pentanoate; prop-2-enyl pentanoate; allyl n-valerate; Pentanoic acid, 2-propenyl ester; Valeric acid allyl ester; prop-2-en-1-yl pentanoate; YZV641464H; NSC-32631; ALLYLN-VALERATE; allylvalerat; UNII-YZV641464H; Allyl pentanoate #; EINECS 228-675-9; ALLYL VALERATE [FHFI]; SCHEMBL437266; FEMA NO. 4074; DTXSID70212577; CHEBI:180290; NSC32631; ZINC1665012; LMFA07010781; MFCD00078336; NSC 32631; PENTANOIC ACID 2-PROPENYL ESTER; FT-0767086; Q27294812
CAS 6321-45-5
PubChem CID 80606
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 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: 142.2 ALogp: 2.1
HBD: 0 HBA: 2
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.435

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.259 MDCK Permeability: 0.00003790
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.069
30% Bioavailability (F30%): 0.527

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.999 Plasma Protein Binding (PPB): 69.26%
Volume Distribution (VD): 0.781 Fu: 46.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.924 CYP1A2-substrate: 0.333
CYP2C19-inhibitor: 0.444 CYP2C19-substrate: 0.627
CYP2C9-inhibitor: 0.096 CYP2C9-substrate: 0.746
CYP2D6-inhibitor: 0.067 CYP2D6-substrate: 0.473
CYP3A4-inhibitor: 0.158 CYP3A4-substrate: 0.264

ADMET: Excretion

Clearance (CL): 11.425 Half-life (T1/2): 0.897

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.054
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.144
Rat Oral Acute Toxicity: 0.885 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.807 Carcinogencity: 0.596
Eye Corrosion: 0.932 Eye Irritation: 0.98
Respiratory Toxicity: 0.174
*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
ENC000371 0.594 D0AY9Q 0.327
ENC000718 0.475 D01QLH 0.289
ENC000655 0.463 D0Z5BC 0.260
ENC000245 0.459 D0Y3KG 0.233
ENC000235 0.457 D0OL6O 0.233
ENC000228 0.439 D0Y4AW 0.222
ENC000226 0.412 D02HXS 0.220
ENC000232 0.412 D0R3QY 0.220
ENC000758 0.400 D0G2KD 0.219
ENC001253 0.400 D0EP8X 0.216
*Note: the compound similarity was calculated by RDKIT.