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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.