Natural Product: ENC003492

NPs Basic Information

Download MOL File
Name
(5Z)-5-[(3,4-dihydroxy-5-methoxy-phenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one
Molecular Formula C18H14O7
IUPAC Name*
(5Z)-5-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one
SMILES
COC1=CC(=CC(=C1O)O)/C=C\2/C(=C(C(=O)O2)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C18H14O7/c1-24-13-7-9(6-12(20)16(13)21)8-14-17(22)15(18(23)25-14)10-2-4-11(19)5-3-10/h2-8,19-22H,1H3/b14-8-
InChIKey
MYJVNAXQWDAVRD-ZSOIEALJSA-N
Synonyms
CHEMBL4175853; (5Z)-5-[(3,4-dihydroxy-5-methoxy-phenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one
CAS NA
PubChem CID 134815743
ChEMBL ID CHEMBL4175853
*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: 342.3 ALogp: 2.2
HBD: 4 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 116.0 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.498

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.055 MDCK Permeability: 0.00001870
Pgp-inhibitor: 0.012 Pgp-substrate: 0.017
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.989
30% Bioavailability (F30%): 0.154

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.03 Plasma Protein Binding (PPB): 95.14%
Volume Distribution (VD): 0.502 Fu: 5.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.344 CYP1A2-substrate: 0.277
CYP2C19-inhibitor: 0.117 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.533 CYP2C9-substrate: 0.845
CYP2D6-inhibitor: 0.061 CYP2D6-substrate: 0.238
CYP3A4-inhibitor: 0.663 CYP3A4-substrate: 0.289

ADMET: Excretion

Clearance (CL): 8.323 Half-life (T1/2): 0.833

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.191
Drug-inuced Liver Injury (DILI): 0.694 AMES Toxicity: 0.056
Rat Oral Acute Toxicity: 0.524 Maximum Recommended Daily Dose: 0.611
Skin Sensitization: 0.614 Carcinogencity: 0.128
Eye Corrosion: 0.004 Eye Irritation: 0.442
Respiratory Toxicity: 0.227
*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
ENC005411 0.808 D0K8KX 0.372
ENC005410 0.766 D04AIT 0.366
ENC003373 0.705 D07MGA 0.354
ENC002800 0.598 D06GCK 0.353
ENC001573 0.494 D0AZ8C 0.315
ENC001548 0.477 D0R6BI 0.306
ENC005039 0.469 D06TJJ 0.306
ENC001771 0.455 D04XEG 0.287
ENC002756 0.453 D0E9CD 0.286
ENC002757 0.448 D0Y7PG 0.281
*Note: the compound similarity was calculated by RDKIT.