Natural Product: ENC003879

NPs Basic Information

Download MOL File
Name
4,4'-Dimethoxy-5,5'-dimethyl-7,7'-oxydicoumarin
Molecular Formula C22H18O7
IUPAC Name*
4-methoxy-7-(4-methoxy-5-methyl-2-oxochromen-7-yl)oxy-5-methylchromen-2-one
SMILES
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC3=CC4=C(C(=C3)C)C(=CC(=O)O4)OC
InChI
InChI=1S/C22H18O7/c1-11-5-13(7-17-21(11)15(25-3)9-19(23)28-17)27-14-6-12(2)22-16(26-4)10-20(24)29-18(22)8-14/h5-10H,1-4H3
InChIKey
VRJLIEGLWIKDIY-UHFFFAOYSA-N
Synonyms
4,4'-dimethoxy-5,5'-dimethyl-7,7'-oxydicoumarin
CAS NA
PubChem CID 139590506
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Coumarins and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Coumarins and derivatives

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: 394.4 ALogp: 3.5
HBD: 0 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 80.3 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.456

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.945 MDCK Permeability: 0.00006900
Pgp-inhibitor: 0.53 Pgp-substrate: 0.468
Human Intestinal Absorption (HIA): 0.033 20% Bioavailability (F20%): 0.047
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 77.49%
Volume Distribution (VD): 0.821 Fu: 17.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.499 CYP1A2-substrate: 0.98
CYP2C19-inhibitor: 0.743 CYP2C19-substrate: 0.149
CYP2C9-inhibitor: 0.74 CYP2C9-substrate: 0.921
CYP2D6-inhibitor: 0.387 CYP2D6-substrate: 0.917
CYP3A4-inhibitor: 0.589 CYP3A4-substrate: 0.444

ADMET: Excretion

Clearance (CL): 10.456 Half-life (T1/2): 0.545

ADMET: Toxicity

hERG Blockers: 0.105 Human Hepatotoxicity (H-HT): 0.352
Drug-inuced Liver Injury (DILI): 0.892 AMES Toxicity: 0.181
Rat Oral Acute Toxicity: 0.299 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.415 Carcinogencity: 0.509
Eye Corrosion: 0.01 Eye Irritation: 0.95
Respiratory Toxicity: 0.418
*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.