Natural Product: ENC000916

NPs Basic Information

Download MOL File
Name
13-Methyltetradecanoic acid
Molecular Formula C15H30O2
IUPAC Name*
13-methyltetradecanoic acid
SMILES
CC(C)CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKey
ZOCYQVNGROEVLU-UHFFFAOYSA-N
Synonyms
13-Methyltetradecanoic acid; 13-methylmyristic acid; 2485-71-4; Isopentadecanoic acid; Isopentadecylic acid; Subtilopentadecanoic acid; 13-METHYLTETRADECANOICACID; 13-Mtd; LeDSF3; M09T9M1LTY; 13-methyl-tetradecanoic acid; 13-Methyl tetradecanoic acid; Tetradecanoic acid, 13-methyl-; CHEBI:39250; 13-Methylmyristate; UNII-M09T9M1LTY; iso-pentadecanoic acid; iso-C15; 13-Methyl-tetradecansaeure; iso-C15:0; 15:0 iso; SCHEMBL366393; CHEMBL495851; DTXSID90179552; i-C15:0; ZINC1911381; LMFA01020009; i-15:0; HY-131503; CS-0136053; FT-0714166; 13-Methylmyristic acid, >=98% (capillary GC); A928069; J-015704; Q20179071
CAS 2485-71-4
PubChem CID 151014
ChEMBL ID CHEMBL495851
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Long-chain fatty acids

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: 242.4 ALogp: 5.5
HBD: 1 HBA: 2
Rotatable Bonds: 12 Lipinski's rule of five: Rejected
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 17 QED Weighted: 0.468

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.823 MDCK Permeability: 0.00002320
Pgp-inhibitor: 0.017 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.519
30% Bioavailability (F30%): 0.962

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.164 Plasma Protein Binding (PPB): 98.48%
Volume Distribution (VD): 0.405 Fu: 1.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.225 CYP1A2-substrate: 0.195
CYP2C19-inhibitor: 0.086 CYP2C19-substrate: 0.354
CYP2C9-inhibitor: 0.342 CYP2C9-substrate: 0.991
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.047
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.03

ADMET: Excretion

Clearance (CL): 2.458 Half-life (T1/2): 0.682

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.054 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.772 Carcinogencity: 0.07
Eye Corrosion: 0.974 Eye Irritation: 0.98
Respiratory Toxicity: 0.821
*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
ENC000551 0.774 D0Z5BC 0.509
ENC001519 0.764 D0O1PH 0.487
ENC002101 0.729 D0P1RL 0.475
ENC000548 0.724 D07ILQ 0.466
ENC003362 0.707 D05ATI 0.446
ENC000378 0.704 D0E4WR 0.439
ENC002465 0.695 D0XN8C 0.432
ENC001160 0.689 D0Z5SM 0.403
ENC000102 0.686 D0I4DQ 0.381
ENC005537 0.684 D0G2KD 0.380
*Note: the compound similarity was calculated by RDKIT.