Natural Product: ENC002413

NPs Basic Information

Download MOL File
Name
2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (Z,Z)-
Molecular Formula C15H24O
IUPAC Name*
(2Z,6Z)-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-FBXUGWQNSA-N
Synonyms
(Z,Z)-Farnesal; Farnesal, (2Z,6Z)-; FEMA No. 4019, (2Z,6Z)-; 9Y09C480QU; 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (Z,Z)-; 2,6,10-Dodecatrienal, 3,7,11-trimethyl-, (2Z,6Z)-; 3790-68-9; UNII-9Y09C480QU; (2Z,6Z)-farnesal; SCHEMBL12189855; ZINC13507227; Q27273366
CAS 3790-68-9
PubChem CID 21596343
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: -4.374 MDCK Permeability: 0.00002250
Pgp-inhibitor: 0.003 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.975
30% Bioavailability (F30%): 0.911

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.832 Plasma Protein Binding (PPB): 98.06%
Volume Distribution (VD): 3.181 Fu: 1.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.873 CYP1A2-substrate: 0.471
CYP2C19-inhibitor: 0.477 CYP2C19-substrate: 0.885
CYP2C9-inhibitor: 0.245 CYP2C9-substrate: 0.827
CYP2D6-inhibitor: 0.269 CYP2D6-substrate: 0.384
CYP3A4-inhibitor: 0.122 CYP3A4-substrate: 0.239

ADMET: Excretion

Clearance (CL): 8.089 Half-life (T1/2): 0.819

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.974
Drug-inuced Liver Injury (DILI): 0.135 AMES Toxicity: 0.249
Rat Oral Acute Toxicity: 0.888 Maximum Recommended Daily Dose: 0.243
Skin Sensitization: 0.941 Carcinogencity: 0.82
Eye Corrosion: 0.555 Eye Irritation: 0.96
Respiratory Toxicity: 0.968
*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
ENC001717 1.000 D05XQE 0.537
ENC001467 0.702 D09XWD 0.521
ENC001096 0.686 D03VFL 0.407
ENC001434 0.674 D0M1PQ 0.278
ENC001464 0.621 D01ZUA 0.207
ENC001465 0.621 D06BLQ 0.205
ENC001716 0.571 D0S7WX 0.176
ENC001664 0.537 D03ZFG 0.176
ENC001649 0.529 D0X7XG 0.174
ENC000314 0.518 D02DGU 0.172
*Note: the compound similarity was calculated by RDKIT.