Natural Product: ENC001701

NPs Basic Information

Download MOL File
Name
4-Hepten-3-one, 5-methyl-
Molecular Formula C8H14O
IUPAC Name*
(E)-5-methylhept-4-en-3-one
SMILES
CC/C(=C/C(=O)CC)/C
InChI
InChI=1S/C8H14O/c1-4-7(3)6-8(9)5-2/h6H,4-5H2,1-3H3/b7-6+
InChIKey
XJEHTASYOBAEDB-VOTSOKGWSA-N
Synonyms
4-Hepten-3-one, 5-methyl-; 1447-26-3; (E)-5-methylhept-4-en-3-one; (E)-5-Methyl-4-hepten-3-one; 20685-44-3; 5-methyl-4-hepten-3-one; 5-methylhept-4-en-3-one; 4-Hepten-3-one, 5-methyl-, (E)-; starbld0044620; 5-Methyl-4-hepten-3-on; 3-Methyl-3-hepten-5-one; (4E)-5-Methyl-4-hepten-3-one; (4E)-5-methylhept-4-en-3-one; ZINC96327924; (4E)-5-Methyl-4-hepten-3-one #
CAS 1447-26-3
PubChem CID 5364923
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Enones

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: 126.2 ALogp: 2.3
HBD: 0 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.39 MDCK Permeability: 0.00002720
Pgp-inhibitor: 0.015 Pgp-substrate: 0.02
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.859
30% Bioavailability (F30%): 0.051

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.995 Plasma Protein Binding (PPB): 59.11%
Volume Distribution (VD): 1.027 Fu: 39.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.291 CYP1A2-substrate: 0.172
CYP2C19-inhibitor: 0.108 CYP2C19-substrate: 0.713
CYP2C9-inhibitor: 0.027 CYP2C9-substrate: 0.529
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.343
CYP3A4-inhibitor: 0.02 CYP3A4-substrate: 0.249

ADMET: Excretion

Clearance (CL): 9.717 Half-life (T1/2): 0.895

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.073
Drug-inuced Liver Injury (DILI): 0.497 AMES Toxicity: 0.034
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.896 Carcinogencity: 0.066
Eye Corrosion: 0.981 Eye Irritation: 0.988
Respiratory Toxicity: 0.655
*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
ENC002251 0.378 D0ZK8H 0.265
ENC000313 0.333 D0Q9HF 0.231
ENC001203 0.324 D0Y3KG 0.225
ENC000224 0.323 D0F1GS 0.212
ENC001585 0.314 D0Z4NI 0.212
ENC005107 0.314 D0G4JI 0.200
ENC001556 0.314 D0U7BW 0.200
ENC001734 0.308 D0XB8P 0.200
ENC001735 0.308 D06RCB 0.196
ENC000225 0.303 D0M1PQ 0.195
*Note: the compound similarity was calculated by RDKIT.