Natural Product: ENC000668

NPs Basic Information

Download MOL File
Name
Ethyl 2-octynoate
Molecular Formula C10H16O2
IUPAC Name*
ethyl oct-2-ynoate
SMILES
CCCCCC#CC(=O)OCC
InChI
InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3
InChIKey
QPMDWYXUSMRVKT-UHFFFAOYSA-N
Synonyms
Ethyl 2-octynoate; Ethyl oct-2-ynoate; 10519-20-7; 2-Octynoic acid, ethyl ester; 2-Octynoic Acid Ethyl Ester; Ethyl 2-octynate; Ethyl heptynecarbonate; XTH780U0N3; NSC-74485; Ethyl heptine carbonate; EINECS 234-058-5; ethyl n-oct-2-ynoate; AI3-35774; Ethyl heptyne carboxylate; ETHYL PENTYLPROPIOLATE; UNII-XTH780U0N3; SCHEMBL1089589; DTXSID9065104; QPMDWYXUSMRVKT-UHFFFAOYSA-; NSC74485; ZINC1621003; ETHYL 2-OCTYNOATE, 98%,; MFCD00015286; AKOS006229393; AS-76426; DB-040594; CS-0297444; FT-0625977; O0253; EN300-786984; A801162; (E)-ethyl 2-(4-(cyclopropylthio)phenyl)-3-(tetrahydro-2H-pyran-4-yl)acrylate
CAS 10519-20-7
PubChem CID 66338
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: 168.23 ALogp: 3.5
HBD: 0 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.279

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.085 MDCK Permeability: 0.00003150
Pgp-inhibitor: 0.016 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.929
30% Bioavailability (F30%): 0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.514 Plasma Protein Binding (PPB): 95.72%
Volume Distribution (VD): 1.62 Fu: 2.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.976 CYP1A2-substrate: 0.651
CYP2C19-inhibitor: 0.911 CYP2C19-substrate: 0.543
CYP2C9-inhibitor: 0.849 CYP2C9-substrate: 0.932
CYP2D6-inhibitor: 0.045 CYP2D6-substrate: 0.289
CYP3A4-inhibitor: 0.37 CYP3A4-substrate: 0.121

ADMET: Excretion

Clearance (CL): 9.069 Half-life (T1/2): 0.276

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.015
Drug-inuced Liver Injury (DILI): 0.548 AMES Toxicity: 0.103
Rat Oral Acute Toxicity: 0.06 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.949 Carcinogencity: 0.531
Eye Corrosion: 0.988 Eye Irritation: 0.986
Respiratory Toxicity: 0.547
*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
ENC001190 0.500 D01QLH 0.310
ENC000371 0.462 D0AY9Q 0.293
ENC001025 0.425 D0Y3KG 0.255
ENC000248 0.412 D06ORU 0.234
ENC000776 0.410 D08HQK 0.229
ENC000655 0.404 D0H2SY 0.221
ENC000245 0.395 D0Y4AW 0.220
ENC000738 0.395 D0G2KD 0.218
ENC000254 0.390 D0FD0H 0.213
ENC000235 0.390 D05ATI 0.212
*Note: the compound similarity was calculated by RDKIT.