Natural Product: ENC001493

NPs Basic Information

Download MOL File
Name
1-(4-Hydroxyphenyl)ethane-1,2-diol
Molecular Formula C8H10O3
IUPAC Name*
1-(4-hydroxyphenyl)ethane-1,2-diol
SMILES
C1=CC(=CC=C1C(CO)O)O
InChI
InChI=1S/C8H10O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8-11H,5H2
InChIKey
VYRWCSXMABWFDW-UHFFFAOYSA-N
Synonyms
1-(4-hydroxyphenyl)ethane-1,2-diol; 2380-75-8; 4-Hydroxyphenethylene glycol; 4-Hydroxyphenylglycol; para-Hydroxyphenethyleneglycol; 4-Hydroxystyrene 7,8-glycol; 1,2-Ethanediol, 1-(4-hydroxyphenyl)-; 4-hydroxyphenylethylene glycol; SCHEMBL950885; DTXSID10946602; CHEBI:125383; 2-hydroxy-2-(4-hydroxyphenyl)ethanol; CS-0127729; EN300-1695864; BRD-A26347577-001-01-3; Q27215818
CAS 2380-75-8
PubChem CID 3081980
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: 1-hydroxy-2-unsubstituted
          • Direct Parent: 1-hydroxy-2-unsubstituted

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: 154.16 ALogp: -0.9
HBD: 3 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.59

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.549 MDCK Permeability: 0.00016256
Pgp-inhibitor: 0 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.062 20% Bioavailability (F20%): 0.966
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.159 Plasma Protein Binding (PPB): 27.70%
Volume Distribution (VD): 2.019 Fu: 68.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.049 CYP1A2-substrate: 0.099
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.339
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.543
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.503
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 10.057 Half-life (T1/2): 0.786

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.038 AMES Toxicity: 0.1
Rat Oral Acute Toxicity: 0.62 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.46 Carcinogencity: 0.077
Eye Corrosion: 0.005 Eye Irritation: 0.866
Respiratory Toxicity: 0.023
*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
ENC002666 1.000 D03UOT 0.486
ENC006123 0.523 D0W1RY 0.419
ENC006122 0.500 D01CRB 0.413
ENC000173 0.487 D07MOX 0.378
ENC000350 0.487 D0O6IU 0.370
ENC001021 0.444 D00LFB 0.369
ENC000086 0.444 D0B3QM 0.367
ENC000006 0.429 D0U5QK 0.364
ENC000007 0.425 D0O3FG 0.361
ENC000676 0.415 D0Q9ON 0.357
*Note: the compound similarity was calculated by RDKIT.