NPs Basic Information

Name
Methyl 14-methylpentadecanoate
Molecular Formula C17H34O2
IUPAC Name*
methyl 14-methylpentadecanoate
SMILES
CC(C)CCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3
InChIKey
WAKCWJNDXBPEBP-UHFFFAOYSA-N
Synonyms
Methyl 14-methylpentadecanoate; 5129-60-2; Pentadecanoic acid, 14-methyl-, methyl ester; 14-Methylpentadecanoic acid methyl ester; METHYL14-METHYLPENTADECANOATE; Methyl isohexadecanoate; SCHEMBL2259435; DTXSID80199289; Methyl 14-methylpentadecanoate #; CHEBI:157641; ZINC4557092; FT-0751973; B960C1EE-F6EB-4C1B-A297-24FE1DAB2747; Q63395534
CAS 5129-60-2
PubChem CID 21205
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: 270.5 ALogp: 7.6
HBD: 0 HBA: 2
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.317

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.656 MDCK Permeability: 0.00001540
Pgp-inhibitor: 0.084 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.963
30% Bioavailability (F30%): 0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.362 Plasma Protein Binding (PPB): 97.14%
Volume Distribution (VD): 1.571 Fu: 1.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.467 CYP1A2-substrate: 0.207
CYP2C19-inhibitor: 0.508 CYP2C19-substrate: 0.227
CYP2C9-inhibitor: 0.362 CYP2C9-substrate: 0.964
CYP2D6-inhibitor: 0.043 CYP2D6-substrate: 0.038
CYP3A4-inhibitor: 0.356 CYP3A4-substrate: 0.095

ADMET: Excretion

Clearance (CL): 5.61 Half-life (T1/2): 0.262

ADMET: Toxicity

hERG Blockers: 0.12 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.37 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.951 Carcinogencity: 0.068
Eye Corrosion: 0.943 Eye Irritation: 0.965
Respiratory Toxicity: 0.88
*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
ENC001160 0.946 D07ILQ 0.468
ENC001519 0.943 D0Z5SM 0.446
ENC000848 0.898 D0P1RL 0.442
ENC001142 0.817 D05ATI 0.429
ENC001181 0.815 D0G2KD 0.402
ENC001274 0.774 D0O1PH 0.400
ENC000604 0.772 D0T9TJ 0.385
ENC000549 0.746 D00FGR 0.376
ENC000560 0.733 D05QNO 0.365
ENC000916 0.724 D00MLW 0.356
*Note: the compound similarity was calculated by RDKIT.