Natural Product: ENC000985

NPs Basic Information

Download MOL File
Name
Gentisyl alcohol
Molecular Formula C7H8O3
IUPAC Name*
2-(hydroxymethyl)benzene-1,4-diol
SMILES
C1=CC(=C(C=C1O)CO)O
InChI
InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2
InChIKey
PUZSUVGRVHEUQO-UHFFFAOYSA-N
Synonyms
Gentisyl alcohol; 2-(hydroxymethyl)benzene-1,4-diol; 495-08-9; 2,5-Dihydroxybenzyl alcohol; Salirepol; 3,6-Dihydroxybenzyl alcohol; 2-(hydroxymethyl)-1,4-benzenediol; gentisin alcohol; 1,4-Benzenediol, 2-(hydroxymethyl)-; T8T2WY38GH; CHEBI:5325; UNII-T8T2WY38GH; GENTISYL ALCOHOL [MI]; SCHEMBL829492; CHEMBL448800; PUZSUVGRVHEUQO-UHFFFAOYSA-; DTXSID60197804; ZINC900388; BE-53594B; MFCD06202616; 2-(hydroxymethyl)-benzene-1,4-diol; AKOS006293496; BS-1180; CS-0378114; E88042; EN300-1843206; A819991; Q27106721; 2,5-DIHYDROXYBENZYL ALCOHOL, HYDROXYMETHYL-HYDROCHINONE; 2-(hydroxymethyl)benzene-1,4-diol;3,5-Dihydroxybenzyl Alcohol; 2,5-Dihydroxybenzyl alcohol; Gentisyl alcohol; Salirepol; Gentisin alcohol
CAS 495-08-9
PubChem CID 188287
ChEMBL ID CHEMBL448800
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Benzenediols
          • Direct Parent: Hydroquinones

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: 140.14 ALogp: 0.7
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.51

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.559 MDCK Permeability: 0.00000914
Pgp-inhibitor: 0.002 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.032 20% Bioavailability (F20%): 0.939
30% Bioavailability (F30%): 0.922

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.032 Plasma Protein Binding (PPB): 29.29%
Volume Distribution (VD): 0.966 Fu: 67.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.24 CYP1A2-substrate: 0.23
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.715
CYP2D6-inhibitor: 0.075 CYP2D6-substrate: 0.791
CYP3A4-inhibitor: 0.035 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 14.215 Half-life (T1/2): 0.944

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.031
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.625
Rat Oral Acute Toxicity: 0.527 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.917 Carcinogencity: 0.359
Eye Corrosion: 0.255 Eye Irritation: 0.979
Respiratory Toxicity: 0.113
*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
ENC002875 0.514 D02ZJI 0.440
ENC000097 0.514 D0K5CB 0.440
ENC000696 0.500 D07MOX 0.405
ENC000069 0.474 D0YF3X 0.392
ENC000344 0.474 D0T7OW 0.390
ENC002464 0.455 D04PHC 0.378
ENC000500 0.450 D08HVR 0.362
ENC000003 0.444 D03UOT 0.361
ENC000734 0.421 D0V9EN 0.348
ENC002506 0.421 D0BA6T 0.347
*Note: the compound similarity was calculated by RDKIT.