NPs Basic Information

Name
Corynether A
Molecular Formula C15H14O6
IUPAC Name*
2-(2,4-dihydroxy-6-methylphenoxy)-4-hydroxy-6-methylbenzoic acid
SMILES
CC1=CC(=CC(=C1C(=O)O)OC2=C(C=C(C=C2C)O)O)O
InChI
InChI=1S/C15H14O6/c1-7-3-10(17)6-12(13(7)15(19)20)21-14-8(2)4-9(16)5-11(14)18/h3-6,16-18H,1-2H3,(H,19,20)
InChIKey
ZXWOXXVHOUPFOK-UHFFFAOYSA-N
Synonyms
Corynether A
CAS NA
PubChem CID 42611551
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

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: 290.27 ALogp: 2.6
HBD: 4 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.686

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.574 MDCK Permeability: 0.00000735
Pgp-inhibitor: 0.002 Pgp-substrate: 0.217
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.927
30% Bioavailability (F30%): 0.052

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.039 Plasma Protein Binding (PPB): 95.49%
Volume Distribution (VD): 0.35 Fu: 3.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.45 CYP1A2-substrate: 0.211
CYP2C19-inhibitor: 0.049 CYP2C19-substrate: 0.046
CYP2C9-inhibitor: 0.399 CYP2C9-substrate: 0.187
CYP2D6-inhibitor: 0.322 CYP2D6-substrate: 0.151
CYP3A4-inhibitor: 0.09 CYP3A4-substrate: 0.097

ADMET: Excretion

Clearance (CL): 9.666 Half-life (T1/2): 0.922

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.821
Drug-inuced Liver Injury (DILI): 0.951 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.912 Maximum Recommended Daily Dose: 0.875
Skin Sensitization: 0.799 Carcinogencity: 0.045
Eye Corrosion: 0.008 Eye Irritation: 0.917
Respiratory Toxicity: 0.879
*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
ENC004713 0.549 D07MGA 0.330
ENC005416 0.538 D04AIT 0.326
ENC003748 0.534 D07EXH 0.311
ENC005123 0.528 D0K8KX 0.303
ENC003732 0.500 D03TPR 0.277
ENC000674 0.500 D06RGG 0.277
ENC001490 0.500 D06GCK 0.276
ENC002461 0.494 D0H2ZW 0.272
ENC005122 0.486 D0S6JG 0.269
ENC003724 0.474 D02UFG 0.263
*Note: the compound similarity was calculated by RDKIT.