NPs Basic Information

Name
7-hydroxyemodin 6,8-methyl ether
Molecular Formula C17H14O6
IUPAC Name*
2,8-dihydroxy-1,3-dimethoxy-6-methylanthracene-9,10-dione
SMILES
COc1cc2c(c(OC)c1O)C(=O)c1c(O)cc(C)cc1C2=O
InChI
InChI=1S/C17H14O6/c1-7-4-8-12(10(18)5-7)16(21)13-9(14(8)19)6-11(22-2)15(20)17(13)23-3/h4-6,18,20H,1-3H3
InChIKey
PRLWQGIPHXIGFR-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: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Hydroxyanthraquinones

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: 314.29 ALogp: 2.2
HBD: 2 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.755

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.003 MDCK Permeability: 0.00001450
Pgp-inhibitor: 0.291 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.074 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.615

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.031 Plasma Protein Binding (PPB): 96.64%
Volume Distribution (VD): 0.405 Fu: 3.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.849 CYP1A2-substrate: 0.946
CYP2C19-inhibitor: 0.104 CYP2C19-substrate: 0.125
CYP2C9-inhibitor: 0.615 CYP2C9-substrate: 0.394
CYP2D6-inhibitor: 0.077 CYP2D6-substrate: 0.223
CYP3A4-inhibitor: 0.464 CYP3A4-substrate: 0.244

ADMET: Excretion

Clearance (CL): 6.575 Half-life (T1/2): 0.388

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.07
Drug-inuced Liver Injury (DILI): 0.896 AMES Toxicity: 0.777
Rat Oral Acute Toxicity: 0.284 Maximum Recommended Daily Dose: 0.859
Skin Sensitization: 0.133 Carcinogencity: 0.153
Eye Corrosion: 0.004 Eye Irritation: 0.914
Respiratory Toxicity: 0.196
*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.