Natural Product: ENC001734

NPs Basic Information

Download MOL File
Name
(E)-2,6-Dimethylocta-5,7-dien-4-one
Molecular Formula C10H16O
IUPAC Name*
(5E)-2,6-dimethylocta-5,7-dien-4-one
SMILES
CC(C)CC(=O)/C=C(\C)/C=C
InChI
InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3/b9-7+
InChIKey
RJXKHBTYHGBOKV-VQHVLOKHSA-N
Synonyms
(E)-Tagetone; trans-Tagetone; (E)-2,6-Dimethylocta-5,7-dien-4-one; 6752-80-3; Tagetone, (E)-; (5E)-2,6-dimethylocta-5,7-dien-4-one; 9V8N4C9UN5; 5,7-Octadien-4-one, 2,6-dimethyl-, (E)-; UNII-9V8N4C9UN5; 2,6-Dimethyl-5,7-octadien-4-one; EINECS 229-813-0; TAGETONE, TRANS-; SCHEMBL11018652; DTXSID501317899; (5E)-2,6-Dimethyl-5,7-octadien-4-one; (5E)-2,6-dimethyl-octa-5,7-dien-4-one; 5,7-Octadien-4-one, 2,6-dimethyl-, (5E)-; Q27273267
CAS 6752-80-3
PubChem CID 5368938
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: 152.23 ALogp: 3.1
HBD: 0 HBA: 1
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.445

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.338 MDCK Permeability: 0.00003070
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.905 Plasma Protein Binding (PPB): 77.34%
Volume Distribution (VD): 1.467 Fu: 19.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.389 CYP1A2-substrate: 0.577
CYP2C19-inhibitor: 0.349 CYP2C19-substrate: 0.905
CYP2C9-inhibitor: 0.239 CYP2C9-substrate: 0.904
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.648
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.329

ADMET: Excretion

Clearance (CL): 9.93 Half-life (T1/2): 0.84

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.399
Drug-inuced Liver Injury (DILI): 0.185 AMES Toxicity: 0.12
Rat Oral Acute Toxicity: 0.537 Maximum Recommended Daily Dose: 0.358
Skin Sensitization: 0.93 Carcinogencity: 0.829
Eye Corrosion: 0.972 Eye Irritation: 0.988
Respiratory Toxicity: 0.94
*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
ENC001735 1.000 D0ZK8H 0.263
ENC000237 0.452 D0H6VY 0.255
ENC000376 0.364 D00WUF 0.244
ENC000351 0.364 D04MWJ 0.222
ENC001568 0.350 D0M1PQ 0.200
ENC000685 0.342 D07ZTO 0.196
ENC000241 0.342 D0G8SQ 0.196
ENC000246 0.333 D0R1QE 0.193
ENC001203 0.316 D05BQK 0.186
ENC000603 0.308 D0R3QY 0.186
*Note: the compound similarity was calculated by RDKIT.