Natural Product: ENC000777

NPs Basic Information

Download MOL File
Name
2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone
Molecular Formula C9H10O4
IUPAC Name*
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILES
COC1=C(C=CC(=C1)C(=O)CO)O
InChI
InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3
InChIKey
QNMANLUEFQNQCX-UHFFFAOYSA-N
Synonyms
2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone; 2,4'-Dihydroxy-3'-methoxyacetophenone; 18256-48-9; Acetophenone, 2,4'-dihydroxy-3'-methoxy-; alpha-Hydroxyacetovanillone; Ethanone, 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-; alpha-Hydroxyacetoguaiacone; alpha,4-Dihydroxy-3-methoxyacetophenone; BRN 2259722; NSC526464; 4-08-00-02739 (Beilstein Handbook Reference); CHEMBL592620; SCHEMBL1491848; DTXSID00171305; ZINC394315; Phenol, 4-hydroxyacetyl-2-methoxy-; NSC 526464; NSC-526464; 2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone #
CAS 18256-48-9
PubChem CID 87530
ChEMBL ID CHEMBL592620
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: -0.1
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: 0.683

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.566 MDCK Permeability: 0.00001240
Pgp-inhibitor: 0.001 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.329

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.796 Plasma Protein Binding (PPB): 36.31%
Volume Distribution (VD): 0.927 Fu: 58.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.464 CYP1A2-substrate: 0.607
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.158
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.567
CYP2D6-inhibitor: 0.027 CYP2D6-substrate: 0.43
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.224

ADMET: Excretion

Clearance (CL): 9.106 Half-life (T1/2): 0.919

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.023
Drug-inuced Liver Injury (DILI): 0.417 AMES Toxicity: 0.418
Rat Oral Acute Toxicity: 0.422 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.284 Carcinogencity: 0.076
Eye Corrosion: 0.464 Eye Irritation: 0.99
Respiratory Toxicity: 0.541
*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
ENC000296 0.718 D0E9CD 0.413
ENC001056 0.675 D0U0OT 0.389
ENC000507 0.545 D0C4YC 0.362
ENC000325 0.531 D0U5CE 0.352
ENC004349 0.529 D03LGG 0.352
ENC001055 0.523 D0BA6T 0.345
ENC001101 0.521 D08HVR 0.333
ENC000172 0.512 D01WJL 0.333
ENC000068 0.512 D0Y6KO 0.328
ENC000499 0.490 D0P7JZ 0.328
*Note: the compound similarity was calculated by RDKIT.