Natural Product: ENC000916

NPs Basic Information

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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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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:

*Note: the compound similarity was calculated by RDKIT.