Natural Product: ENC001495

NPs Basic Information

Download MOL File
Name
Eugenitin
Molecular Formula C12H12O4
IUPAC Name*
5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one
SMILES
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O
InChI
InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3
InChIKey
RGTSAUBIQAKKLC-UHFFFAOYSA-N
Synonyms
Eugenitin; 480-12-6; 5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one; CHEBI:67491; 5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one; Eugenetin; EUGENITIN(RG); MLS004257385; CHEMBL3104955; DTXSID30197376; 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-; SMR003082516; D85078; Q5408353; 5-hydroxy-7-methoxy-2,6-dimethyl-4h -1-benzopyran-4-one; 5-Hydroxy-7-methoxy-2,6-dimethyl-4H-1-Benzopyran-4-one
CAS 480-12-6
PubChem CID 3083581
ChEMBL ID CHEMBL3104955
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 220.22 ALogp: 2.5
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.802

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.772 MDCK Permeability: 0.00001330
Pgp-inhibitor: 0.001 Pgp-substrate: 0.723
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.085 Plasma Protein Binding (PPB): 86.12%
Volume Distribution (VD): 0.737 Fu: 13.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.94 CYP1A2-substrate: 0.971
CYP2C19-inhibitor: 0.315 CYP2C19-substrate: 0.836
CYP2C9-inhibitor: 0.287 CYP2C9-substrate: 0.834
CYP2D6-inhibitor: 0.063 CYP2D6-substrate: 0.87
CYP3A4-inhibitor: 0.11 CYP3A4-substrate: 0.394

ADMET: Excretion

Clearance (CL): 5.501 Half-life (T1/2): 0.539

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.1
Drug-inuced Liver Injury (DILI): 0.401 AMES Toxicity: 0.434
Rat Oral Acute Toxicity: 0.215 Maximum Recommended Daily Dose: 0.344
Skin Sensitization: 0.647 Carcinogencity: 0.099
Eye Corrosion: 0.022 Eye Irritation: 0.942
Respiratory Toxicity: 0.305
*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
ENC002207 0.712 D06GCK 0.400
ENC004732 0.712 D0G4KG 0.391
ENC001417 0.704 D0FA2O 0.343
ENC001518 0.694 D04AIT 0.278
ENC006031 0.686 D07MGA 0.268
ENC000962 0.578 D0O6KE 0.267
ENC001617 0.558 D0E9CD 0.259
ENC003982 0.551 D0K8KX 0.256
ENC005905 0.534 D0N0OU 0.255
ENC002186 0.528 D0J4IX 0.250
*Note: the compound similarity was calculated by RDKIT.