Natural Product: ENC001465

NPs Basic Information

Download MOL File
Name
(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
Molecular Formula C18H30O
IUPAC Name*
(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
SMILES
CC(=CCC/C(=C\CC/C(=C/CCC(=O)C)/C)/C)C
InChI
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13+
InChIKey
LTUMRKDLVGQMJU-HSVQFRAPSA-N
Synonyms
(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one; Farnesyl acetone, (5e,9Z)-; 3KCT4WMT7E; 3953-35-3; (5E,9Z)-farnesyl acetone; FEMA No. 3442, (5e,9Z)-; 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (E,Z)-; 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9Z)-; 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one; UNII-3KCT4WMT7E; farnesylaceton; SCHEMBL14236986; CHEBI:176714; ZINC14822753; Q27257403
CAS 3953-35-3
PubChem CID 1711944
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: Diterpenoids
          • Direct Parent: Acyclic diterpenoids

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: 262.4 ALogp: 5.6
HBD: 0 HBA: 1
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 17.1 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.473

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.65 MDCK Permeability: 0.00002410
Pgp-inhibitor: 0.349 Pgp-substrate: 0.023
Human Intestinal Absorption (HIA): 0.051 20% Bioavailability (F20%): 0.991
30% Bioavailability (F30%): 0.948

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.541 Plasma Protein Binding (PPB): 99.38%
Volume Distribution (VD): 2.817 Fu: 1.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.535 CYP1A2-substrate: 0.502
CYP2C19-inhibitor: 0.31 CYP2C19-substrate: 0.686
CYP2C9-inhibitor: 0.35 CYP2C9-substrate: 0.959
CYP2D6-inhibitor: 0.22 CYP2D6-substrate: 0.83
CYP3A4-inhibitor: 0.192 CYP3A4-substrate: 0.166

ADMET: Excretion

Clearance (CL): 6.941 Half-life (T1/2): 0.755

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.903
Drug-inuced Liver Injury (DILI): 0.021 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.077
Skin Sensitization: 0.943 Carcinogencity: 0.045
Eye Corrosion: 0.669 Eye Irritation: 0.933
Respiratory Toxicity: 0.008
*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
ENC001466 1.000 D09XWD 0.785
ENC001464 0.729 D05XQE 0.632
ENC001467 0.725 D03VFL 0.483
ENC001462 0.679 D01ZUA 0.266
ENC001096 0.679 D0M1PQ 0.242
ENC001716 0.646 D06BLQ 0.202
ENC002413 0.621 D0Q7ZQ 0.198
ENC001717 0.621 D0X7XG 0.190
ENC001427 0.529 D0UE9X 0.174
ENC003133 0.512 D0Q6DX 0.169
*Note: the compound similarity was calculated by RDKIT.