Natural Product: ENC001315

NPs Basic Information

Download MOL File
Name
1-(2-(Hydroxymethyl)phenyl)ethanol
Molecular Formula C9H12O2
IUPAC Name*
1-[2-(hydroxymethyl)phenyl]ethanol
SMILES
CC(C1=CC=CC=C1CO)O
InChI
InChI=1S/C9H12O2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5,7,10-11H,6H2,1H3
InChIKey
XVKYPJPUAOOGBQ-UHFFFAOYSA-N
Synonyms
1-(2-(Hydroxymethyl)phenyl)ethanol; 1-[2-(hydroxymethyl)phenyl]ethan-1-ol; 1-[2-(Hydroxymethyl)phenyl]ethanol; 57259-71-9; SCHEMBL1561218; alpha-Methylbenzene-1,2-dimethanol; 1-(2-Hydroxymethyl-phenyl)-ethanol; AKOS006284156; 1-[2-(Hydroxymethyl)phenyl]ethanol #; 2-(1-Hydroxyethyl)hydroxymethylbenzene; SB85139; 1-(1-hydroxyethyl)-2-hydroxymethylbenzene; 1-Hydroxymethyl-2-(1'-hydroxyethyl)benzene; CS-0225784; EN300-124906; F72554
CAS 57259-71-9
PubChem CID 576911
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzyl alcohols
          • Direct Parent: Benzyl alcohols

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: 152.19 ALogp: 0.6
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.677

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.552 MDCK Permeability: 0.00003350
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.071
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.548 Plasma Protein Binding (PPB): 30.96%
Volume Distribution (VD): 1.309 Fu: 69.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.215 CYP1A2-substrate: 0.539
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.481
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.097
CYP2D6-inhibitor: 0.069 CYP2D6-substrate: 0.44
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.383

ADMET: Excretion

Clearance (CL): 4.792 Half-life (T1/2): 0.874

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.023
Drug-inuced Liver Injury (DILI): 0.064 AMES Toxicity: 0.094
Rat Oral Acute Toxicity: 0.404 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.18 Carcinogencity: 0.039
Eye Corrosion: 0.004 Eye Irritation: 0.968
Respiratory Toxicity: 0.021
*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
ENC005498 0.450 D05OIS 0.395
ENC000754 0.450 D0T3LF 0.349
ENC000365 0.425 D05BMG 0.349
ENC000173 0.415 D0LG8E 0.340
ENC000407 0.410 D00HHS 0.340
ENC000746 0.409 D02YYF 0.327
ENC001934 0.395 D0P6UB 0.326
ENC001960 0.395 D07HBX 0.326
ENC000409 0.395 D04EYC 0.319
ENC000014 0.395 D0O6IU 0.313
*Note: the compound similarity was calculated by RDKIT.