NPs Basic Information

Name
3,7-Dihydroxy-1,9-dimethyldibenzofuran
Molecular Formula C14H12O3
IUPAC Name*
1,9-dimethyldibenzofuran-3,7-diol
SMILES
CC1=CC(=CC2=C1C3=C(O2)C=C(C=C3C)O)O
InChI
InChI=1S/C14H12O3/c1-7-3-9(15)5-11-13(7)14-8(2)4-10(16)6-12(14)17-11/h3-6,15-16H,1-2H3
InChIKey
SCSANHGJZDQFTD-UHFFFAOYSA-N
Synonyms
3,7-dihydroxy-1,9-dimethyldibenzofuran; SCSANHGJZDQFTD-UHFFFAOYSA-; DTXSID301300660; 1,9-dimethyldibenzofuran-3,7-diol; 1,9-Dimethyl-3,7-dibenzofurandiol; 35065-26-0
CAS 35065-26-0
PubChem CID 21580524
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Dibenzofurans
          • Direct Parent: Dibenzofurans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 228.24 ALogp: 3.7
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 53.6 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.602

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.971 MDCK Permeability: 0.00000956
Pgp-inhibitor: 0.002 Pgp-substrate: 0.989
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.954
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.033 Plasma Protein Binding (PPB): 96.38%
Volume Distribution (VD): 0.654 Fu: 4.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.988 CYP1A2-substrate: 0.885
CYP2C19-inhibitor: 0.711 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.637 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.908 CYP2D6-substrate: 0.919
CYP3A4-inhibitor: 0.546 CYP3A4-substrate: 0.164

ADMET: Excretion

Clearance (CL): 12.279 Half-life (T1/2): 0.829

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.072
Drug-inuced Liver Injury (DILI): 0.725 AMES Toxicity: 0.475
Rat Oral Acute Toxicity: 0.127 Maximum Recommended Daily Dose: 0.936
Skin Sensitization: 0.892 Carcinogencity: 0.097
Eye Corrosion: 0.339 Eye Irritation: 0.985
Respiratory Toxicity: 0.686
*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.