NPs Basic Information

Name
Methyl 3-(3,4-dihydroxyphenyl)-2-formamidoprop-2-enoate
Molecular Formula C11H11NO5
IUPAC Name*
methyl 3-(3,4-dihydroxyphenyl)-2-formamidoprop-2-enoate
SMILES
COC(=O)C(=CC1=CC(=C(C=C1)O)O)NC=O
InChI
InChI=1S/C11H11NO5/c1-17-11(16)8(12-6-13)4-7-2-3-9(14)10(15)5-7/h2-6,14-15H,1H3,(H,12,13)
InChIKey
FHRYFVKKDRFMLY-UHFFFAOYSA-N
Synonyms
2069197-55-1; methyl (Z)-3-(3,4-dihydroxyphenyl)-2-formamidoacrylate
CAS NA
PubChem CID 146157969
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamic acids and deriva
        • Subclass: Hydroxycinnamic acids and
          • Direct Parent: Coumaric acids and deriva

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: 237.21 ALogp: 0.9
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.311

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.774 MDCK Permeability: 0.00001390
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.125 20% Bioavailability (F20%): 0.194
30% Bioavailability (F30%): 0.783

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.118 Plasma Protein Binding (PPB): 62.66%
Volume Distribution (VD): 0.649 Fu: 36.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.302 CYP1A2-substrate: 0.624
CYP2C19-inhibitor: 0.142 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.188 CYP2C9-substrate: 0.85
CYP2D6-inhibitor: 0.107 CYP2D6-substrate: 0.769
CYP3A4-inhibitor: 0.033 CYP3A4-substrate: 0.311

ADMET: Excretion

Clearance (CL): 14.147 Half-life (T1/2): 0.926

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.229
Drug-inuced Liver Injury (DILI): 0.737 AMES Toxicity: 0.28
Rat Oral Acute Toxicity: 0.017 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.47 Carcinogencity: 0.03
Eye Corrosion: 0.007 Eye Irritation: 0.362
Respiratory Toxicity: 0.253
*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
ENC001440 0.473 D0V9EN 0.473
ENC002095 0.446 D0U0OT 0.410
ENC002823 0.413 D0E9CD 0.382
ENC001101 0.400 D0P7JZ 0.354
ENC000002 0.389 D0BA6T 0.349
ENC000068 0.382 D08HVR 0.339
ENC000329 0.373 D0Y6KO 0.333
ENC000035 0.368 D0I3RO 0.328
ENC002913 0.350 D04PHC 0.328
ENC001471 0.345 D0T7OW 0.310
*Note: the compound similarity was calculated by RDKIT.