Natural Product: ENC002591

NPs Basic Information

Download MOL File
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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.