Natural Product: ENC001160

NPs Basic Information

Download MOL File
Name
Methyl 15-methylhexadecanoate
Molecular Formula C18H36O2
IUPAC Name*
methyl 15-methylhexadecanoate
SMILES
CC(C)CCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
InChIKey
BNHKXOIJKIMOJH-UHFFFAOYSA-N
Synonyms
Methyl 15-methylhexadecanoate; 6929-04-0; Methyl isoheptadecanoate; Hexadecanoic acid,15-methyl-, methyl ester; Hexadecanoic acid, 15-methyl-, methyl ester; 15-Methylhexadecanoic acid methyl ester; Methyl 15-methylpalmitate; SCHEMBL2254699; DTXSID10334924; ZINC4557090; Hexadecanoic acid,15-methyl-,methyl ester; FT-0731782; Q63392144; 021412EE-6DF4-4E02-A06D-81DAA198DFFD
CAS 6929-04-0
PubChem CID 522345
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: 284.5 ALogp: 8.2
HBD: 0 HBA: 2
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 20 QED Weighted: 0.29

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.704 MDCK Permeability: 0.00001450
Pgp-inhibitor: 0.043 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.959
30% Bioavailability (F30%): 0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.293 Plasma Protein Binding (PPB): 97.17%
Volume Distribution (VD): 1.909 Fu: 1.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.331 CYP1A2-substrate: 0.201
CYP2C19-inhibitor: 0.458 CYP2C19-substrate: 0.166
CYP2C9-inhibitor: 0.289 CYP2C9-substrate: 0.967
CYP2D6-inhibitor: 0.053 CYP2D6-substrate: 0.034
CYP3A4-inhibitor: 0.345 CYP3A4-substrate: 0.085

ADMET: Excretion

Clearance (CL): 5.359 Half-life (T1/2): 0.217

ADMET: Toxicity

hERG Blockers: 0.146 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.395 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.953 Carcinogencity: 0.06
Eye Corrosion: 0.942 Eye Irritation: 0.964
Respiratory Toxicity: 0.883
*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
ENC000848 0.949 D07ILQ 0.506
ENC000548 0.946 D0Z5SM 0.486
ENC001519 0.893 D0P1RL 0.443
ENC001181 0.862 D05ATI 0.411
ENC001142 0.806 D00FGR 0.409
ENC000560 0.783 D0O1PH 0.402
ENC000271 0.746 D0T9TJ 0.400
ENC000604 0.733 D0G2KD 0.388
ENC001274 0.732 D00AOJ 0.382
ENC000496 0.712 D00MLW 0.359
*Note: the compound similarity was calculated by RDKIT.