Natural Product: ENC000551

NPs Basic Information

Download MOL File
Name
12-Methyltetradecanoic acid
Molecular Formula C15H30O2
IUPAC Name*
12-methyltetradecanoic acid
SMILES
CCC(C)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKey
XKLJLHAPJBUBNL-UHFFFAOYSA-N
Synonyms
12-Methyltetradecanoic acid; 5502-94-3; Sarcinic acid; Aseanostatin P5; ANTEISOPENTADECANOIC ACID; 12-methyl myristic acid; 12-methyl-tetradecanoic acid; methyl myristic acid; 12-MTA; anteiso-C15:0; Tetradecanoic acid, 12-methyl-; TP0OL0Z8US; CHEBI:39251; 12-METHYLTETRADECANOICACID; anteiso-15:0; UNII-TP0OL0Z8US; 12-Methyl tetradecanoic acid; anteiso-C15; 15:0 anteiso; 12-methylmyristic acid; 12-Methyltetradecansaeure; 12-Methyl-tetradecansaeure; C15:0ai; AI-PENTADECANOIC ACID; 15:0ai; MLS000517264; SCHEMBL397325; (+)-12-methyl myristic acid; CHEMBL495852; aC15:0; DTXSID10970381; (+)-12-Methyltetradecanoic acid; HMS2267L13; METHYL MYRISTIC ACID [INCI]; a15:0; LMFA01020008; NCGC00247048-01; SMR000127417; (+/-)-12-METHYLTETRADECANOIC ACID; FT-0769402; Q27119789; 12-Methyltetradecanoic acid; Sarcinic acid; Aseanostatin P5
CAS 5502-94-3
PubChem CID 21672
ChEMBL ID CHEMBL495852
*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

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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

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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: -4.782 MDCK Permeability: 0.00002340
Pgp-inhibitor: 0.048 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.708
30% Bioavailability (F30%): 0.967

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.138 Plasma Protein Binding (PPB): 98.18%
Volume Distribution (VD): 0.407 Fu: 1.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.195 CYP1A2-substrate: 0.23
CYP2C19-inhibitor: 0.074 CYP2C19-substrate: 0.301
CYP2C9-inhibitor: 0.358 CYP2C9-substrate: 0.984
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.055
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.031

ADMET: Excretion

Clearance (CL): 2.488 Half-life (T1/2): 0.673

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.802 Carcinogencity: 0.07
Eye Corrosion: 0.972 Eye Irritation: 0.972
Respiratory Toxicity: 0.875
*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.