NPs Basic Information

Name
(E)-4-[(3-carboxy-2-butenyl)oxy]benzoic acid
Molecular Formula C12H12O5
IUPAC Name*
4-(3-carboxybut-2-enoxy)benzoicacid
SMILES
CC(=CCOc1ccc(C(=O)O)cc1)C(=O)O
InChI
InChI=1S/C12H12O5/c1-8(11(13)14)6-7-17-10-4-2-9(3-5-10)12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b8-6+
InChIKey
GSKRLKOWGKKVQP-SOFGYWHQSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Benzoic acids

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: 236.22 ALogp: 1.8
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.767

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.475 MDCK Permeability: 0.00001240
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.063 20% Bioavailability (F20%): 0.157
30% Bioavailability (F30%): 0.905

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.253 Plasma Protein Binding (PPB): 80.24%
Volume Distribution (VD): 0.253 Fu: 17.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.067 CYP1A2-substrate: 0.051
CYP2C19-inhibitor: 0.046 CYP2C19-substrate: 0.039
CYP2C9-inhibitor: 0.219 CYP2C9-substrate: 0.068
CYP2D6-inhibitor: 0.034 CYP2D6-substrate: 0.079
CYP3A4-inhibitor: 0.032 CYP3A4-substrate: 0.028

ADMET: Excretion

Clearance (CL): 1.315 Half-life (T1/2): 0.922

ADMET: Toxicity

hERG Blockers: 0.065 Human Hepatotoxicity (H-HT): 0.567
Drug-inuced Liver Injury (DILI): 0.868 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.694 Carcinogencity: 0.082
Eye Corrosion: 0.006 Eye Irritation: 0.973
Respiratory Toxicity: 0.044
*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
ENC005266 0.698 D02AQY 0.333
ENC005265 0.698 D0L7FM 0.329
ENC004157 0.516 D0GY5Z 0.328
ENC005262 0.508 D0NF1U 0.325
ENC005828 0.500 D02HXS 0.319
ENC005827 0.500 D02DPU 0.319
ENC000202 0.500 D0Q8ZX 0.317
ENC005261 0.485 D06BLQ 0.314
ENC003949 0.475 D0T7US 0.310
ENC005220 0.471 D05PHH 0.310
*Note: the compound similarity was calculated by RDKIT.