Natural Product: ENC003721

NPs Basic Information

Download MOL File
Name
3-Hydroxy-4-(4-hydroxyphenyl)-5-methoxycarbonyl-5-(4-hydroxy-3-formylbenzyl)-2,5-dihydro-2-furanone
Molecular Formula C20H16O8
IUPAC Name*
methyl (2R)-2-[(3-formyl-4-hydroxyphenyl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILES
COC(=O)[C@]1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC(=C(C=C3)O)C=O
InChI
InChI=1S/C20H16O8/c1-27-19(26)20(9-11-2-7-15(23)13(8-11)10-21)16(17(24)18(25)28-20)12-3-5-14(22)6-4-12/h2-8,10,22-24H,9H2,1H3/t20-/m1/s1
InChIKey
XRPSJKOYIJOFHY-HXUWFJFHSA-N
Synonyms
CHEMBL4643065; 3-hydroxy-4-(4-hydroxyphenyl)-5-methoxycarbonyl-5-(4-hydroxy-3-formylbenzyl)-2,5-dihydro-2-furanone
CAS NA
PubChem CID 139587026
ChEMBL ID CHEMBL4643065
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Hydroxybenzaldehydes

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: 384.3 ALogp: 2.5
HBD: 3 HBA: 8
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 130.0 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.529

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.052 MDCK Permeability: 0.00000890
Pgp-inhibitor: 0.004 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.059 20% Bioavailability (F20%): 0.788
30% Bioavailability (F30%): 0.951

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.026 Plasma Protein Binding (PPB): 94.22%
Volume Distribution (VD): 0.335 Fu: 3.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.134 CYP1A2-substrate: 0.467
CYP2C19-inhibitor: 0.803 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.856 CYP2C9-substrate: 0.917
CYP2D6-inhibitor: 0.186 CYP2D6-substrate: 0.373
CYP3A4-inhibitor: 0.799 CYP3A4-substrate: 0.272

ADMET: Excretion

Clearance (CL): 9.811 Half-life (T1/2): 0.596

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.14
Drug-inuced Liver Injury (DILI): 0.383 AMES Toxicity: 0.134
Rat Oral Acute Toxicity: 0.108 Maximum Recommended Daily Dose: 0.061
Skin Sensitization: 0.107 Carcinogencity: 0.173
Eye Corrosion: 0.003 Eye Irritation: 0.248
Respiratory Toxicity: 0.043
*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
ENC000875 0.742 D0J7RK 0.337
ENC002729 0.742 D06KYN 0.315
ENC002571 0.733 D06TJJ 0.307
ENC002376 0.708 D04AIT 0.298
ENC002552 0.708 D0Q9ON 0.291
ENC002705 0.694 D04XEG 0.290
ENC002711 0.694 D04KJO 0.289
ENC002900 0.650 D0Q1IT 0.289
ENC002561 0.646 D0D1DI 0.289
ENC003113 0.618 D00LFB 0.283
*Note: the compound similarity was calculated by RDKIT.