Natural Product: ENC001161

NPs Basic Information

Download MOL File
Name
Hexadecyl trichloroacetate
Molecular Formula C18H33Cl3O2
IUPAC Name*
hexadecyl 2,2,2-trichloroacetate
SMILES
CCCCCCCCCCCCCCCCOC(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C18H33Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17(22)18(19,20)21/h2-16H2,1H3
InChIKey
CCFJXGUHYQBXDT-UHFFFAOYSA-N
Synonyms
Hexadecyl trichloroacetate; hexadecyl 2,2,2-trichloroacetate; 74339-54-1; Trichloroacetic acid, hexadecyl ester; n-hexadecyltrichloroacetate; Hexadecyl trichloroacetate #; TRICHLOROACETIC ACID PALMITYL ESTER*(C16 ); DTXSID30334986; CHEBI:151087; Trichloroacetic acid, palmityl ester; Acetic acid, trichloro-, hexadecyl ester; Trichloroacetic acid palmityl ester*(c16)
CAS 74339-54-1
PubChem CID 522536
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Alpha-halocarboxylic acid
          • Direct Parent: Alpha-halocarboxylic acid

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: 387.8 ALogp: 9.6
HBD: 0 HBA: 2
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 23 QED Weighted: 0.165

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.338 MDCK Permeability: 0.00003090
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.072

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.397 Plasma Protein Binding (PPB): 99.29%
Volume Distribution (VD): 2.266 Fu: 1.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.537 CYP1A2-substrate: 0.197
CYP2C19-inhibitor: 0.663 CYP2C19-substrate: 0.225
CYP2C9-inhibitor: 0.298 CYP2C9-substrate: 0.874
CYP2D6-inhibitor: 0.125 CYP2D6-substrate: 0.04
CYP3A4-inhibitor: 0.248 CYP3A4-substrate: 0.169

ADMET: Excretion

Clearance (CL): 4.533 Half-life (T1/2): 0.06

ADMET: Toxicity

hERG Blockers: 0.472 Human Hepatotoxicity (H-HT): 0.005
Drug-inuced Liver Injury (DILI): 0.155 AMES Toxicity: 0.753
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.95 Carcinogencity: 0.309
Eye Corrosion: 0.991 Eye Irritation: 0.953
Respiratory Toxicity: 0.915
*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
ENC000424 0.754 D07ILQ 0.570
ENC001163 0.696 D0Z5SM 0.553
ENC001243 0.688 D00FGR 0.527
ENC001157 0.671 D00AOJ 0.506
ENC002300 0.671 D05ATI 0.480
ENC000356 0.662 D0O1PH 0.429
ENC000496 0.658 D00STJ 0.359
ENC000575 0.653 D0T9TJ 0.350
ENC001234 0.653 D0P1RL 0.350
ENC001218 0.646 D00MLW 0.333
*Note: the compound similarity was calculated by RDKIT.