Natural Product: ENC000756

NPs Basic Information

Download MOL File
Name
3-Hydroxyphenethyl alcohol
Molecular Formula C8H10O2
IUPAC Name*
3-(2-hydroxyethyl)phenol
SMILES
C1=CC(=CC(=C1)O)CCO
InChI
InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2
InChIKey
AMQIPHZFLIDOCB-UHFFFAOYSA-N
Synonyms
3-(2-Hydroxyethyl)phenol; 13398-94-2; 3-Hydroxyphenethyl alcohol; 2-(3-Hydroxyphenyl)ethanol; Benzeneethanol, 3-hydroxy-; Phenethyl alcohol, m-hydroxy-; 3-Hydroxyphenethylalcohol; m-Hydroxyphenethyl alcohol; m-Phenethyl alcohol; 3-(2-Hydroxy-ethyl)-phenol; 2D3F6MU88Z; MFCD00002895; NSC-101846; 3-Hydroxybenzeneethanol; UNII-2D3F6MU88Z; m-tyrosol; EINECS 236-485-2; 2-(3-hydroxyphenyl)-ethanol; 3-Hydroxyphenylmethyl carbinol; CHEMBL54498; SCHEMBL351675; DTXSID40158438; 2-(3-Hydroxyphenyl)ethanol, 99%; ACT08257; AMY41470; BCP30364; NSC101846; ZINC89223775; AKOS009156879; NSC 101846; DS-16080; SY011808; DB-004186; CS-0171132; FT-0691883; EN300-103529; J-006463; Q27254583; Benzeneethanol, 3-hydroxy-;2-(3-Hydroxyphenyl)ethanol;m-Hydroxyphenethyl alcohol;m-Phenethyl alcohol
CAS 13398-94-2
PubChem CID 83404
ChEMBL ID CHEMBL54498
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: 1-hydroxy-4-unsubstituted
          • Direct Parent: 1-hydroxy-4-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: 138.16 ALogp: 1.2
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.647

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.255 MDCK Permeability: 0.00001890
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.12 20% Bioavailability (F20%): 0.989
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.137 Plasma Protein Binding (PPB): 26.54%
Volume Distribution (VD): 2.881 Fu: 64.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.71 CYP1A2-substrate: 0.384
CYP2C19-inhibitor: 0.154 CYP2C19-substrate: 0.193
CYP2C9-inhibitor: 0.037 CYP2C9-substrate: 0.687
CYP2D6-inhibitor: 0.165 CYP2D6-substrate: 0.476
CYP3A4-inhibitor: 0.052 CYP3A4-substrate: 0.232

ADMET: Excretion

Clearance (CL): 13.042 Half-life (T1/2): 0.899

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.064
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.079 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.894 Carcinogencity: 0.176
Eye Corrosion: 0.922 Eye Irritation: 0.993
Respiratory Toxicity: 0.035
*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
ENC000003 0.710 D0O6IU 0.419
ENC003374 0.561 D04EYC 0.395
ENC000350 0.556 D0S5LH 0.395
ENC000128 0.500 D0T7OW 0.381
ENC000507 0.488 D05OIS 0.342
ENC005498 0.474 D0K4MH 0.340
ENC000754 0.474 D03UOT 0.316
ENC001049 0.410 D02JIS 0.298
ENC000394 0.390 D0P9AC 0.295
ENC000985 0.375 D0S5YC 0.288
*Note: the compound similarity was calculated by RDKIT.