Natural Product: ENC001054

NPs Basic Information

Download MOL File
Name
Glycidyl Palmitate
Molecular Formula C19H36O3
IUPAC Name*
oxiran-2-ylmethyl hexadecanoate
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1CO1
InChI
InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)22-17-18-16-21-18/h18H,2-17H2,1H3
InChIKey
KYVUJPJYTYQNGJ-UHFFFAOYSA-N
Synonyms
Glycidyl Palmitate; 7501-44-2; oxiran-2-ylmethyl hexadecanoate; Palmitic Acid Glycidyl Ester; Glycidyl Palmitate-13C16; Glycidyl Hexadecanoate; NSC406558; Hexadecanoic acid, oxiranylmethyl ester; Palmitic acid-glycidyl ester; SCHEMBL471869; DTXSID80324377; NSC-406558; FT-0669035; FT-0669036; Palmitic acid-glycidyl ester 100 microg/mL in Acetonitrile
CAS 7501-44-2
PubChem CID 347736
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: Glycidol 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: 312.5 ALogp: 7.1
HBD: 0 HBA: 3
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 38.8 Aromatic Rings: 1
Heavy Atoms: 22 QED Weighted: 0.21

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.832 MDCK Permeability: 0.00002180
Pgp-inhibitor: 0.089 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.906
30% Bioavailability (F30%): 0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.131 Plasma Protein Binding (PPB): 97.37%
Volume Distribution (VD): 1.078 Fu: 1.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.341 CYP1A2-substrate: 0.194
CYP2C19-inhibitor: 0.371 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.135 CYP2C9-substrate: 0.626
CYP2D6-inhibitor: 0.041 CYP2D6-substrate: 0.063
CYP3A4-inhibitor: 0.409 CYP3A4-substrate: 0.08

ADMET: Excretion

Clearance (CL): 5.142 Half-life (T1/2): 0.257

ADMET: Toxicity

hERG Blockers: 0.293 Human Hepatotoxicity (H-HT): 0.042
Drug-inuced Liver Injury (DILI): 0.203 AMES Toxicity: 0.625
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.964 Carcinogencity: 0.251
Eye Corrosion: 0.933 Eye Irritation: 0.974
Respiratory Toxicity: 0.469
*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
ENC000419 0.765 D07ILQ 0.618
ENC001648 0.760 D0Z5SM 0.519
ENC000575 0.732 D00AOJ 0.477
ENC000271 0.721 D00FGR 0.468
ENC000496 0.714 D0O1PH 0.466
ENC000258 0.703 D05ATI 0.447
ENC000280 0.685 D00MLW 0.400
ENC001234 0.685 D00STJ 0.383
ENC000484 0.684 D0T9TJ 0.376
ENC000050 0.676 D0XN8C 0.371
*Note: the compound similarity was calculated by RDKIT.