Natural Product: ENC001108

NPs Basic Information

Download MOL File
Name
1-(4-Amino-2-hydroxyphenyl)ethanone
Molecular Formula C8H9NO2
IUPAC Name*
1-(4-amino-2-hydroxyphenyl)ethanone
SMILES
CC(=O)C1=C(C=C(C=C1)N)O
InChI
InChI=1S/C8H9NO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,9H2,1H3
InChIKey
QQZFVONVJPXCSQ-UHFFFAOYSA-N
Synonyms
1-(4-amino-2-hydroxyphenyl)ethanone; 2476-29-1; 1-(4-AMINO-2-HYDROXYPHENYL)ETHAN-1-ONE; 4'-Amino-2'-hydroxyacetophenone; 1-(4-Amino-2-hydroxyphenyl)ethane-1-one; Ethanone, 1-(4-amino-2-hydroxyphenyl)-; MFCD00100636; 4 inverted exclamation mark -Amino-2 inverted exclamation mark -hydroxyacetophenone; DSJ; 2-acetyl-5-aminophenol; SCHEMBL615576; Amino-2-hydroxyphenyl)ethanone; DTXSID30332629; ZINC157818; AMY12170; BBL028202; STK929155; AKOS005659177; CS-W005109; DS-0851; PS-4191; SB75739; SY009074; DB-005049; FT-0602713; 476A291; A848118; W-206910; 1-(4-amino-2-hydroxyphenyl)ethan-1-one, AldrichCPR; F0001-0837; 4'-Amino-2'-hydroxyacetophenone;1-(4-Amino-2-hydroxyphenyl)ethane-1-one
CAS 2476-29-1
PubChem CID 459296
ChEMBL ID NA
*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: 151.16 ALogp: 1.3
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 63.3 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.473

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.426 MDCK Permeability: 0.00001110
Pgp-inhibitor: 0 Pgp-substrate: 0.974
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.957

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.375 Plasma Protein Binding (PPB): 65.33%
Volume Distribution (VD): 1.166 Fu: 58.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.881 CYP1A2-substrate: 0.393
CYP2C19-inhibitor: 0.354 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.34 CYP2C9-substrate: 0.685
CYP2D6-inhibitor: 0.213 CYP2D6-substrate: 0.573
CYP3A4-inhibitor: 0.295 CYP3A4-substrate: 0.193

ADMET: Excretion

Clearance (CL): 9.312 Half-life (T1/2): 0.563

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.102
Drug-inuced Liver Injury (DILI): 0.382 AMES Toxicity: 0.653
Rat Oral Acute Toxicity: 0.163 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.678 Carcinogencity: 0.214
Eye Corrosion: 0.374 Eye Irritation: 0.986
Respiratory Toxicity: 0.961
*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
ENC000103 0.568 D01WJL 0.706
ENC000344 0.526 D0S2BT 0.686
ENC000069 0.450 D0C4YC 0.568
ENC000690 0.415 D0L5PO 0.453
ENC001055 0.386 D07NAJ 0.345
ENC001056 0.386 D07HBX 0.333
ENC000097 0.381 D0BA6T 0.333
ENC004624 0.373 D0U0OT 0.327
ENC000200 0.366 D08HVR 0.320
ENC000108 0.366 D0M4VM 0.320
*Note: the compound similarity was calculated by RDKIT.