Natural Product: ENC001519

NPs Basic Information

Download MOL File
Name
Methyl 13-methyltetradecanoate
Molecular Formula C16H32O2
IUPAC Name*
methyl 13-methyltetradecanoate
SMILES
CC(C)CCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
InChIKey
OGGUSDOXMVVCIX-UHFFFAOYSA-N
Synonyms
Methyl 13-methyltetradecanoate; 5129-59-9; 13-Methyltetradecanoic acid methyl ester; Methyl 13-methylmyristate; ACIDRED106; Tetradecanoic acid, 13-methyl-, methyl ester; SCHEMBL2345504; DTXSID80408101; ZINC4557095; FT-0702482; Methyl 13-methylmyristate, >=98% (capillary GC); Q63398303; 7DF3C627-D518-4FB9-A6FA-62906776919B
CAS 5129-59-9
PubChem CID 5077204
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: 256.42 ALogp: 7.1
HBD: 0 HBA: 2
Rotatable Bonds: 13 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.344

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.606 MDCK Permeability: 0.00001630
Pgp-inhibitor: 0.151 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.964
30% Bioavailability (F30%): 0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.478 Plasma Protein Binding (PPB): 97.09%
Volume Distribution (VD): 1.215 Fu: 1.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.634 CYP1A2-substrate: 0.232
CYP2C19-inhibitor: 0.556 CYP2C19-substrate: 0.302
CYP2C9-inhibitor: 0.431 CYP2C9-substrate: 0.961
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.043
CYP3A4-inhibitor: 0.365 CYP3A4-substrate: 0.107

ADMET: Excretion

Clearance (CL): 5.931 Half-life (T1/2): 0.321

ADMET: Toxicity

hERG Blockers: 0.097 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.347 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.948 Carcinogencity: 0.078
Eye Corrosion: 0.945 Eye Irritation: 0.966
Respiratory Toxicity: 0.869
*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
ENC000548 0.943 D05ATI 0.448
ENC001160 0.893 D07ILQ 0.429
ENC000848 0.847 D0G2KD 0.418
ENC001274 0.820 D0P1RL 0.407
ENC000549 0.786 D0Z5SM 0.405
ENC001181 0.769 D0O1PH 0.381
ENC001142 0.767 D05QNO 0.380
ENC000916 0.764 D0T9TJ 0.370
ENC000495 0.759 D0Z5BC 0.365
ENC000604 0.719 D00MLW 0.354
*Note: the compound similarity was calculated by RDKIT.