Natural Product: ENC003525

NPs Basic Information

Download MOL File
Name
2-Methyl-3,5-dihydroxy-6-methoxy-1,4-benzoquinone
Molecular Formula C8H8O5
IUPAC Name*
2,6-dihydroxy-3-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)O)O
InChI
InChI=1S/C8H8O5/c1-3-4(9)6(11)7(12)8(13-2)5(3)10/h9,12H,1-2H3
InChIKey
OXXPMFLZLUGGPV-UHFFFAOYSA-N
Synonyms
Fumiquinone B; 2-Methyl-3,5-dihydroxy-6-methoxy-1,4-benzoquinone; 2,6-dihydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CAS NA
PubChem CID 136773313
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Quinone and hydroquinone
          • Direct Parent: Ubiquinones

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: 184.15 ALogp: 0.3
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.788 MDCK Permeability: 0.00016336
Pgp-inhibitor: 0.02 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.096

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.37 Plasma Protein Binding (PPB): 82.55%
Volume Distribution (VD): 0.431 Fu: 10.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.248 CYP1A2-substrate: 0.751
CYP2C19-inhibitor: 0.126 CYP2C19-substrate: 0.081
CYP2C9-inhibitor: 0.133 CYP2C9-substrate: 0.392
CYP2D6-inhibitor: 0.279 CYP2D6-substrate: 0.107
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.109

ADMET: Excretion

Clearance (CL): 1.448 Half-life (T1/2): 0.26

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.681
Drug-inuced Liver Injury (DILI): 0.737 AMES Toxicity: 0.074
Rat Oral Acute Toxicity: 0.727 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.768 Carcinogencity: 0.011
Eye Corrosion: 0.063 Eye Irritation: 0.957
Respiratory Toxicity: 0.951
*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.