Natural Product: ENC000575

NPs Basic Information

Download MOL File
Name
Ethyl heptadecanoate
Molecular Formula C19H38O2
IUPAC Name*
ethyl heptadecanoate
SMILES
CCCCCCCCCCCCCCCCC(=O)OCC
InChI
InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3
InChIKey
KNXMUFRWYNVISA-UHFFFAOYSA-N
Synonyms
Ethyl heptadecanoate; 14010-23-2; ETHYL MARGARATE; Heptadecanoic acid, ethyl ester; Heptadecanoic Acid Ethyl Ester; Ethyl n-heptadecanoate; Margaric Acid Ethyl Ester; Ethylheptadecanoate; EINECS 237-822-6; MFCD00026658; SCHEMBL346642; n-Heptadecanoic acid ethyl ester; Ethyl heptadecanoate, AldrichCPR; DTXSID10161232; NSC137831; ZINC70454038; AKOS015839865; NSC 137831; NSC-137831; AS-60563; DB-042506; CS-0185611; FT-0636996; H0526; H11957; A807621; J-007354
CAS 14010-23-2
PubChem CID 26397
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 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: 298.5 ALogp: 8.4
HBD: 0 HBA: 2
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.244

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.81 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.009 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.883
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.108 Plasma Protein Binding (PPB): 97.44%
Volume Distribution (VD): 2.402 Fu: 1.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.381 CYP1A2-substrate: 0.185
CYP2C19-inhibitor: 0.441 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.187 CYP2C9-substrate: 0.937
CYP2D6-inhibitor: 0.216 CYP2D6-substrate: 0.039
CYP3A4-inhibitor: 0.318 CYP3A4-substrate: 0.062

ADMET: Excretion

Clearance (CL): 4.519 Half-life (T1/2): 0.197

ADMET: Toxicity

hERG Blockers: 0.269 Human Hepatotoxicity (H-HT): 0.011
Drug-inuced Liver Injury (DILI): 0.249 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.958 Carcinogencity: 0.052
Eye Corrosion: 0.964 Eye Irritation: 0.962
Respiratory Toxicity: 0.9
*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
ENC000258 0.952 D07ILQ 0.667
ENC000419 0.950 D00FGR 0.552
ENC000496 0.828 D00AOJ 0.549
ENC000280 0.818 D0Z5SM 0.541
ENC001218 0.800 D0O1PH 0.500
ENC001234 0.791 D05ATI 0.466
ENC000497 0.783 D00MLW 0.455
ENC000271 0.781 D00STJ 0.403
ENC000356 0.754 D0G2KD 0.402
ENC000474 0.750 D0T9TJ 0.398
*Note: the compound similarity was calculated by RDKIT.