Natural Product: ENC000549

NPs Basic Information

Download MOL File
Name
Methyl 12-methyltetradecanoate
Molecular Formula C16H32O2
IUPAC Name*
methyl 12-methyltetradecanoate
SMILES
CCC(C)CCCCCCCCCCC(=O)OC
InChI
InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
InChIKey
BJIUDNXPLSJWKE-UHFFFAOYSA-N
Synonyms
METHYL 12-METHYLTETRADECANOATE; 5129-66-8; Methyl 12-methylmyristate; 12-Methyltetradecanoic acid methyl ester; Tetradecanoic acid, 12-methyl-, methyl ester; METHYL12-METHYLTETRADECANOATE; SCHEMBL2499676; DTXSID20965581; methyl 12-methyl tetradeca-noate; Methyl tetradecanoate, 12-methyl; CHEBI:142658; 12-methylmyristic acid methyl ester; 2819F46C-BD79-404E-8476-D485872B5904
CAS 5129-66-8
PubChem CID 21206
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: 6.6
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: -4.624 MDCK Permeability: 0.00001640
Pgp-inhibitor: 0.318 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.973
30% Bioavailability (F30%): 0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.466 Plasma Protein Binding (PPB): 96.99%
Volume Distribution (VD): 1.126 Fu: 1.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.892 CYP1A2-substrate: 0.305
CYP2C19-inhibitor: 0.55 CYP2C19-substrate: 0.264
CYP2C9-inhibitor: 0.462 CYP2C9-substrate: 0.907
CYP2D6-inhibitor: 0.105 CYP2D6-substrate: 0.059
CYP3A4-inhibitor: 0.466 CYP3A4-substrate: 0.116

ADMET: Excretion

Clearance (CL): 6.319 Half-life (T1/2): 0.327

ADMET: Toxicity

hERG Blockers: 0.086 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.233 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.949 Carcinogencity: 0.077
Eye Corrosion: 0.941 Eye Irritation: 0.952
Respiratory Toxicity: 0.899
*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
ENC001142 0.893 D0G2KD 0.436
ENC001519 0.786 D05ATI 0.426
ENC000551 0.764 D07ILQ 0.410
ENC000548 0.746 D0P1RL 0.407
ENC000260 0.736 D0Z5SM 0.387
ENC000495 0.727 D0O1PH 0.381
ENC001160 0.710 D05QNO 0.380
ENC000604 0.690 D0Z5BC 0.365
ENC001274 0.685 D09ANG 0.363
ENC000848 0.677 D00MLW 0.354
*Note: the compound similarity was calculated by RDKIT.