Natural Product: ENC001464

NPs Basic Information

Download MOL File
Name
(2Z,6E)-Farnesyl acetate
Molecular Formula C17H28O2
IUPAC Name*
[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
SMILES
CC(=CCC/C(=C/CC/C(=C\COC(=O)C)/C)/C)C
InChI
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12-
InChIKey
ZGIGZINMAOQWLX-HDVIWIBHSA-N
Synonyms
(2Z,6E)-Farnesyl acetate; (Z,E)-farnesyl acetate; (Z)-Farnesyl acetate; Farnesyl acetate, (2Z,6E)-; cis-2-trans-6-Farnesyl acetate; 24D243N5BV; 40266-29-3; FEMA No. 4213, (2Z,6E)-; 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-acetate, (2Z,6E)-; cis-trans-Farnesyl acetate; SCHEMBL806690; UNII-24D243N5BV; ZINC5829138; Q27253842; (2Z,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol acetate
CAS 40266-29-3
PubChem CID 1551480
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: 264.4 ALogp: 5.3
HBD: 0 HBA: 2
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.438

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.607 MDCK Permeability: 0.00002690
Pgp-inhibitor: 0.882 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.99
30% Bioavailability (F30%): 0.632

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.78 Plasma Protein Binding (PPB): 97.89%
Volume Distribution (VD): 2.118 Fu: 2.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.928 CYP1A2-substrate: 0.147
CYP2C19-inhibitor: 0.442 CYP2C19-substrate: 0.48
CYP2C9-inhibitor: 0.404 CYP2C9-substrate: 0.881
CYP2D6-inhibitor: 0.615 CYP2D6-substrate: 0.336
CYP3A4-inhibitor: 0.265 CYP3A4-substrate: 0.249

ADMET: Excretion

Clearance (CL): 6.528 Half-life (T1/2): 0.801

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.72
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.002 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.956 Carcinogencity: 0.077
Eye Corrosion: 0.279 Eye Irritation: 0.938
Respiratory Toxicity: 0.015
*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 0.729 D09XWD 0.589
ENC001465 0.729 D05XQE 0.542
ENC001462 0.679 D03VFL 0.433
ENC001096 0.679 D0M1PQ 0.242
ENC001467 0.630 D01ZUA 0.238
ENC002413 0.621 D0Q6DX 0.233
ENC001717 0.621 D0Q9HF 0.226
ENC001716 0.574 D06BLQ 0.222
ENC003133 0.566 D0Q7ZQ 0.212
ENC006119 0.518 D0X7XG 0.210
*Note: the compound similarity was calculated by RDKIT.