Natural Product: ENC001052

NPs Basic Information

Download MOL File
Name
2-Allyl-4-methoxyphenol
Molecular Formula C10H12O2
IUPAC Name*
4-methoxy-2-prop-2-enylphenol
SMILES
COC1=CC(=C(C=C1)O)CC=C
InChI
InChI=1S/C10H12O2/c1-3-4-8-7-9(12-2)5-6-10(8)11/h3,5-7,11H,1,4H2,2H3
InChIKey
HINCKJDFBMTHPK-UHFFFAOYSA-N
Synonyms
2-Allyl-4-methoxyphenol; 584-82-7; 4-methoxy-2-prop-2-enylphenol; 4-Methoxy-2-allylphenol; Phenol, 2-allyl-4-methoxy-; Phenol, 4-methoxy-2-(2-propenyl)-; NSC-404069; Phenol, 4-methoxy-2-(2-propen-1-yl)-; AP6356AWG5; 1-Allyl-2-hydroxy-5-methoxybenzene; MFCD00996134; 4-Methoxy-2-(2-propen-1-yl)phenol; 2-allyl-4-methoxy-phenol; NSC404069; 2-allyl-4-methoxy phenol; UNII-AP6356AWG5; SCHEMBL335296; WLN: 1U2R BQ EO1; CHEMBL2271183; DTXSID50323473; CHEBI:165226; HMS1783J02; ZINC1596288; AKOS000164196; 4-methoxy-2-(prop-2-en-1-yl)phenol; BS-29181; EN300-11413; Z57046211
CAS 584-82-7
PubChem CID 346056
ChEMBL ID CHEMBL2271183
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 164.2 ALogp: 2.6
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 29.5 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.696

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.411 MDCK Permeability: 0.00002710
Pgp-inhibitor: 0.003 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.732
30% Bioavailability (F30%): 0.923

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.22 Plasma Protein Binding (PPB): 93.10%
Volume Distribution (VD): 0.83 Fu: 2.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.892 CYP1A2-substrate: 0.945
CYP2C19-inhibitor: 0.744 CYP2C19-substrate: 0.61
CYP2C9-inhibitor: 0.203 CYP2C9-substrate: 0.92
CYP2D6-inhibitor: 0.871 CYP2D6-substrate: 0.932
CYP3A4-inhibitor: 0.2 CYP3A4-substrate: 0.292

ADMET: Excretion

Clearance (CL): 13.274 Half-life (T1/2): 0.869

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.099
Rat Oral Acute Toxicity: 0.143 Maximum Recommended Daily Dose: 0.23
Skin Sensitization: 0.876 Carcinogencity: 0.774
Eye Corrosion: 0.842 Eye Irritation: 0.986
Respiratory Toxicity: 0.457
*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
ENC000095 0.571 D0E9CD 0.370
ENC000310 0.488 D09GYT 0.327
ENC000027 0.465 D0AN7B 0.306
ENC000068 0.400 D0U0OT 0.304
ENC000172 0.395 D02XJY 0.302
ENC000734 0.395 D0DJ1B 0.290
ENC004988 0.392 D05CKR 0.286
ENC000318 0.381 D0T7OW 0.286
ENC001090 0.377 D04PHC 0.283
ENC004987 0.377 D02ZJI 0.279
*Note: the compound similarity was calculated by RDKIT.