Natural Product: ENC001142

NPs Basic Information

Download MOL File
Name
Methyl 14-methylhexadecanoate
Molecular Formula C18H36O2
IUPAC Name*
methyl 14-methylhexadecanoate
SMILES
CCC(C)CCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C18H36O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
InChIKey
AOAFVSVYRSUDBN-UHFFFAOYSA-N
Synonyms
Methyl 14-methylhexadecanoate; 2490-49-5; Hexadecanoic acid, 14-methyl-, methyl ester; Methyl 14-methyl-8-hexadecenoate; WE(1:0/16:1(8)(14Me)); METHYL14-METHYLHEXADECANOATE; Hexadecanoicacid, 14-methyl-, methyl ester; SCHEMBL891693; methyl 14-methylhexa-decanoate; DTXSID001016325; LMFA07010527; 14-Methylhexadecanoic acid methyl ester; Hexadecanoicacid,14-methyl-,methyl ester
CAS 2490-49-5
PubChem CID 520159
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

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: 284.5 ALogp: 7.7
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: -4.716 MDCK Permeability: 0.00001420
Pgp-inhibitor: 0.092 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.969
30% Bioavailability (F30%): 0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.292 Plasma Protein Binding (PPB): 97.26%
Volume Distribution (VD): 1.836 Fu: 1.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.66 CYP1A2-substrate: 0.209
CYP2C19-inhibitor: 0.46 CYP2C19-substrate: 0.142
CYP2C9-inhibitor: 0.323 CYP2C9-substrate: 0.926
CYP2D6-inhibitor: 0.15 CYP2D6-substrate: 0.047
CYP3A4-inhibitor: 0.434 CYP3A4-substrate: 0.094

ADMET: Excretion

Clearance (CL): 5.57 Half-life (T1/2): 0.228

ADMET: Toxicity

hERG Blockers: 0.132 Human Hepatotoxicity (H-HT): 0.035
Drug-inuced Liver Injury (DILI): 0.279 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.955 Carcinogencity: 0.059
Eye Corrosion: 0.938 Eye Irritation: 0.95
Respiratory Toxicity: 0.897
*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
ENC000549 0.893 D07ILQ 0.487
ENC000548 0.817 D0P1RL 0.477
ENC001160 0.806 D0Z5SM 0.467
ENC000848 0.769 D05ATI 0.431
ENC001519 0.767 D0O1PH 0.419
ENC000604 0.763 D0G2KD 0.405
ENC001260 0.754 D00FGR 0.394
ENC000560 0.754 D0T9TJ 0.375
ENC000803 0.733 D00MLW 0.373
ENC000271 0.719 D00AOJ 0.367
*Note: the compound similarity was calculated by RDKIT.