Natural Product: ENC001717

NPs Basic Information

Download MOL File
Name
(2Z,6E)-Farnesal
Molecular Formula C15H24O
IUPAC Name*
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
SMILES
CC(=CCC/C(=C/CC/C(=C\C=O)/C)/C)C
InChI
InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11-
InChIKey
YHRUHBBTQZKMEX-PVMFERMNSA-N
Synonyms
(2Z,6E)-Farnesal; (Z,E)-Farnesal; 2-cis-6-trans-Farnesal; cis,trans-Farnesal; Farnesal, (2Z,6E)-; 2E,6Z-farnesal; 4380-32-9; 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (Z,E)-; FEMA No. 4019, (2Z,6E)-; W294Y02P00; 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (2Z,6E)-; 3,7,11-trimethyldodeca-2Z,6E,10-trienal; cis-farnesal; UNII-W294Y02P00; Z,E-Farnesal; cis, trans-Farnesal; (2-cis,6-trans)-farnesal; (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal; SCHEMBL1301128; CHEBI:35968; ZINC13507228; LMPR0103010007; (2Z,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienal; Q27116654
CAS 4380-32-9
PubChem CID 5365890
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 220.35 ALogp: 4.9
HBD: 0 HBA: 1
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 16 QED Weighted: 0.332

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.351 MDCK Permeability: 0.00002500
Pgp-inhibitor: 0.009 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.787
30% Bioavailability (F30%): 0.09

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.723 Plasma Protein Binding (PPB): 98.98%
Volume Distribution (VD): 3.001 Fu: 2.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.925 CYP1A2-substrate: 0.277
CYP2C19-inhibitor: 0.541 CYP2C19-substrate: 0.819
CYP2C9-inhibitor: 0.338 CYP2C9-substrate: 0.797
CYP2D6-inhibitor: 0.372 CYP2D6-substrate: 0.177
CYP3A4-inhibitor: 0.126 CYP3A4-substrate: 0.218

ADMET: Excretion

Clearance (CL): 6.247 Half-life (T1/2): 0.482

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.978
Drug-inuced Liver Injury (DILI): 0.128 AMES Toxicity: 0.201
Rat Oral Acute Toxicity: 0.232 Maximum Recommended Daily Dose: 0.621
Skin Sensitization: 0.951 Carcinogencity: 0.533
Eye Corrosion: 0.677 Eye Irritation: 0.969
Respiratory Toxicity: 0.973
*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
ENC002413 1.000 D05XQE 0.537
ENC001467 0.702 D09XWD 0.521
ENC001462 0.686 D03VFL 0.407
ENC001096 0.686 D0M1PQ 0.278
ENC001424 0.674 D01ZUA 0.207
ENC001434 0.674 D06BLQ 0.205
ENC001465 0.621 D0S7WX 0.176
ENC001464 0.621 D03ZFG 0.176
ENC001466 0.621 D0X7XG 0.174
ENC001716 0.571 D02DGU 0.172
*Note: the compound similarity was calculated by RDKIT.