Natural Product: ENC000560

NPs Basic Information

Download MOL File
Name
Methyl pentadecanoate
Molecular Formula C16H32O2
IUPAC Name*
methyl pentadecanoate
SMILES
CCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
InChIKey
XIUXKAZJZFLLDQ-UHFFFAOYSA-N
Synonyms
METHYL PENTADECANOATE; 7132-64-1; Pentadecanoic acid, methyl ester; Pentadecanoic acid methyl ester; Methyl n-pentadecanoate; n-Pentadecanoic acid methyl ester; MFCD00008989; 8K0ZV6FAIZ; pentadecanoic acid-methyl ester; 68937-84-8; UNII-8K0ZV6FAIZ; EINECS 230-430-6; EINECS 273-095-1; pentadecanoic acid methyl; AI3-36452; Methyl pentadecanoate, 98%; SCHEMBL246530; CHEMBL1900809; DTXSID4040769; CDAA-251015M; CHEBI:142657; Methyl pentadecanoate, >=98.5%; Pentanedecanoic acid, methyl ester; STL454743; ZINC38141470; AKOS002676182; CS-W004289; HY-W004289; NCGC00164331-01; AS-57591; Methyl pentadecanoate, analytical standard; SY051773; DB-055514; FT-0636359; P0869; H10934; A914605; Q27270652; 93612FD5-1EFF-4869-9B03-8B8BAD63EE28
CAS 7132-64-1
PubChem CID 23518
ChEMBL ID CHEMBL1900809
*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: 7.4
HBD: 0 HBA: 2
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.32

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.728 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.071 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.983
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.571 Plasma Protein Binding (PPB): 97.21%
Volume Distribution (VD): 1.69 Fu: 1.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.77 CYP1A2-substrate: 0.217
CYP2C19-inhibitor: 0.519 CYP2C19-substrate: 0.134
CYP2C9-inhibitor: 0.284 CYP2C9-substrate: 0.937
CYP2D6-inhibitor: 0.101 CYP2D6-substrate: 0.073
CYP3A4-inhibitor: 0.4 CYP3A4-substrate: 0.073

ADMET: Excretion

Clearance (CL): 5.197 Half-life (T1/2): 0.337

ADMET: Toxicity

hERG Blockers: 0.203 Human Hepatotoxicity (H-HT): 0.027
Drug-inuced Liver Injury (DILI): 0.306 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.952 Carcinogencity: 0.072
Eye Corrosion: 0.954 Eye Irritation: 0.972
Respiratory Toxicity: 0.904
*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
ENC000271 0.944 D07ILQ 0.632
ENC000604 0.941 D0Z5SM 0.615
ENC000496 0.895 D05ATI 0.531
ENC000495 0.882 D0O1PH 0.500
ENC000280 0.850 D00FGR 0.482
ENC000260 0.824 D00AOJ 0.475
ENC000497 0.810 D00MLW 0.406
ENC001160 0.783 D0P1RL 0.402
ENC000474 0.773 D0XN8C 0.392
ENC000419 0.770 D0T9TJ 0.380
*Note: the compound similarity was calculated by RDKIT.