Natural Product: ENC001667

NPs Basic Information

Download MOL File
Name
7-Methyl-Z-tetradecen-1-ol acetate
Molecular Formula C17H32O2
IUPAC Name*
[(Z)-7-methyltetradec-8-enyl] acetate
SMILES
CCCCC/C=C\C(C)CCCCCCOC(=O)C
InChI
InChI=1S/C17H32O2/c1-4-5-6-7-10-13-16(2)14-11-8-9-12-15-19-17(3)18/h10,13,16H,4-9,11-12,14-15H2,1-3H3/b13-10-
InChIKey
IUOFQMYQDUARQU-RAXLEYEMSA-N
Synonyms
7-Methyl-Z-tetradecen-1-ol acetate; (Z)-7-Methyltetradec-8-en-1-yl acetate; 959269-58-0; [(Z)-7-methyltetradec-8-enyl] acetate; starbld0009085; CHEBI:131377; (8Z)-7-Methyl-8-tetradecenyl acetate #; (8Z)-7-methyl-8-tetradecen-1-yl acetate; (8Z)-7-methyltetradec-8-en-1-yl acetate
CAS NA
PubChem CID 5363222
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohol esters
          • Direct Parent: Fatty alcohol esters

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: 268.4 ALogp: 6.2
HBD: 0 HBA: 2
Rotatable Bonds: 13 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.264

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.677 MDCK Permeability: 0.00002620
Pgp-inhibitor: 0.011 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.806 Plasma Protein Binding (PPB): 95.60%
Volume Distribution (VD): 1.963 Fu: 4.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.822 CYP1A2-substrate: 0.427
CYP2C19-inhibitor: 0.541 CYP2C19-substrate: 0.239
CYP2C9-inhibitor: 0.396 CYP2C9-substrate: 0.798
CYP2D6-inhibitor: 0.279 CYP2D6-substrate: 0.304
CYP3A4-inhibitor: 0.659 CYP3A4-substrate: 0.18

ADMET: Excretion

Clearance (CL): 3.554 Half-life (T1/2): 0.688

ADMET: Toxicity

hERG Blockers: 0.154 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.348 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.053 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.941 Carcinogencity: 0.089
Eye Corrosion: 0.647 Eye Irritation: 0.964
Respiratory Toxicity: 0.412
*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
ENC001671 0.927 D0O1TC 0.381
ENC003059 0.643 D05ATI 0.370
ENC000494 0.610 D0O1PH 0.368
ENC001669 0.553 D0AY9Q 0.357
ENC001205 0.533 D0I4DQ 0.356
ENC000625 0.533 D0OR6A 0.354
ENC001675 0.529 D0H2YX 0.347
ENC001673 0.521 D0UE9X 0.341
ENC000742 0.508 D0Z5SM 0.338
ENC001613 0.493 D0G2KD 0.337
*Note: the compound similarity was calculated by RDKIT.