Natural Product: ENC004643

NPs Basic Information

Download MOL File
Name
Epicoccether H
Molecular Formula C15H16O5
IUPAC Name*
3-(hydroxymethyl)-2-(3-hydroxy-5-methylphenoxy)-5-methoxyphenol
SMILES
COc1cc(O)c(Oc2cc(C)cc(O)c2)c(CO)c1
InChI
InChI=1S/C15H16O5/c1-9-3-11(17)6-13(4-9)20-15-10(8-16)5-12(19-2)7-14(15)18/h3-7,16-18H,8H2,1-2H3
InChIKey
JNHRIGOYQWBNIN-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 276.29 ALogp: 2.7
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 79.2 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.796

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.904 MDCK Permeability: 0.00000896
Pgp-inhibitor: 0.004 Pgp-substrate: 0.323
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.919
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.038 Plasma Protein Binding (PPB): 95.30%
Volume Distribution (VD): 0.528 Fu: 4.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.799
CYP2C19-inhibitor: 0.213 CYP2C19-substrate: 0.13
CYP2C9-inhibitor: 0.134 CYP2C9-substrate: 0.838
CYP2D6-inhibitor: 0.752 CYP2D6-substrate: 0.894
CYP3A4-inhibitor: 0.326 CYP3A4-substrate: 0.308

ADMET: Excretion

Clearance (CL): 12.765 Half-life (T1/2): 0.924

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.063
Drug-inuced Liver Injury (DILI): 0.064 AMES Toxicity: 0.149
Rat Oral Acute Toxicity: 0.434 Maximum Recommended Daily Dose: 0.947
Skin Sensitization: 0.956 Carcinogencity: 0.092
Eye Corrosion: 0.007 Eye Irritation: 0.93
Respiratory Toxicity: 0.361
*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.