Natural Product: ENC001160

NPs Basic Information

Download MOL File
Name
Methyl 15-methylhexadecanoate
Molecular Formula C18H36O2
IUPAC Name*
methyl 15-methylhexadecanoate
SMILES
CC(C)CCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
InChIKey
BNHKXOIJKIMOJH-UHFFFAOYSA-N
Synonyms
Methyl 15-methylhexadecanoate; 6929-04-0; Methyl isoheptadecanoate; Hexadecanoic acid,15-methyl-, methyl ester; Hexadecanoic acid, 15-methyl-, methyl ester; 15-Methylhexadecanoic acid methyl ester; Methyl 15-methylpalmitate; SCHEMBL2254699; DTXSID10334924; ZINC4557090; Hexadecanoic acid,15-methyl-,methyl ester; FT-0731782; Q63392144; 021412EE-6DF4-4E02-A06D-81DAA198DFFD
CAS 6929-04-0
PubChem CID 522345
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 acid esters
          • Direct Parent: Fatty acid methyl 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: 284.5 ALogp: 8.2
HBD: 0 HBA: 2
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.29

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.704 MDCK Permeability: 0.00001450
Pgp-inhibitor: 0.043 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.959
30% Bioavailability (F30%): 0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.293 Plasma Protein Binding (PPB): 97.17%
Volume Distribution (VD): 1.909 Fu: 1.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.331 CYP1A2-substrate: 0.201
CYP2C19-inhibitor: 0.458 CYP2C19-substrate: 0.166
CYP2C9-inhibitor: 0.289 CYP2C9-substrate: 0.967
CYP2D6-inhibitor: 0.053 CYP2D6-substrate: 0.034
CYP3A4-inhibitor: 0.345 CYP3A4-substrate: 0.085

ADMET: Excretion

Clearance (CL): 5.359 Half-life (T1/2): 0.217

ADMET: Toxicity

hERG Blockers: 0.146 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.395 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.953 Carcinogencity: 0.06
Eye Corrosion: 0.942 Eye Irritation: 0.964
Respiratory Toxicity: 0.883
*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.