Natural Product: ENC002095

NPs Basic Information

Download MOL File
Name
Methyl 3,4-dihydroxyphenylacetate
Molecular Formula C9H10O4
IUPAC Name*
methyl 2-(3,4-dihydroxyphenyl)acetate
SMILES
COC(=O)CC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C9H10O4/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,10-11H,5H2,1H3
InChIKey
UGFILLIGHGZLHE-UHFFFAOYSA-N
Synonyms
25379-88-8; Methyl 2-(3,4-dihydroxyphenyl)acetate; Methyl 3,4-dihydroxyphenylacetate; 3,4-Dihydroxyphenylacetic Acid Methyl Ester; CHEMBL3120494; Benzeneacetic acid, 3,4-dihydroxy-, methyl ester; Homoprotocatechuic Acid Methyl Ester; methyl (3,4-dihydroxyphenyl)acetate; methyl homoprotocatechuate; SCHEMBL3668882; DTXSID70451666; ZINC2566703; BDBM50062147; Catechol-4-acetic Acid Methyl Ester; MFCD00583539; AKOS015900183; Methyl2-(3,4-dihydroxyphenyl)acetate; CS-W017123; Pyrocatechol-4-acetic Acid Methyl Ester; AS-44408; ERGOLINE-8-CARBOXYLICACIDMETHYLESTER; D2734; FT-0638516; (3,4-dihydroxyphenyl)-acetic acid methyl ester; EN300-732967; 379D888; A817833; J-015971
CAS 25379-88-8
PubChem CID 11008556
ChEMBL ID CHEMBL3120494
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Benzenediols
          • Direct Parent: Catechols

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: 182.17 ALogp: 0.8
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.533

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.551 MDCK Permeability: 0.00002090
Pgp-inhibitor: 0.001 Pgp-substrate: 0.059
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.786

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.095 Plasma Protein Binding (PPB): 45.83%
Volume Distribution (VD): 0.617 Fu: 50.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.323 CYP1A2-substrate: 0.523
CYP2C19-inhibitor: 0.166 CYP2C19-substrate: 0.098
CYP2C9-inhibitor: 0.211 CYP2C9-substrate: 0.805
CYP2D6-inhibitor: 0.068 CYP2D6-substrate: 0.504
CYP3A4-inhibitor: 0.182 CYP3A4-substrate: 0.257

ADMET: Excretion

Clearance (CL): 17.862 Half-life (T1/2): 0.932

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.128
Drug-inuced Liver Injury (DILI): 0.563 AMES Toxicity: 0.488
Rat Oral Acute Toxicity: 0.1 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.612 Carcinogencity: 0.176
Eye Corrosion: 0.503 Eye Irritation: 0.928
Respiratory Toxicity: 0.184
*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
ENC000035 0.675 D0U0OT 0.630
ENC004860 0.545 D0BA6T 0.542
ENC000127 0.532 D08HVR 0.532
ENC000862 0.489 D0T7OW 0.512
ENC000002 0.488 D0P7JZ 0.510
ENC002242 0.479 D0Y6KO 0.500
ENC000329 0.475 D0V9EN 0.429
ENC002317 0.457 D04PHC 0.400
ENC004024 0.446 D0I3RO 0.396
ENC000325 0.442 D07MOX 0.396
*Note: the compound similarity was calculated by RDKIT.