Natural Product: ENC000930

NPs Basic Information

Download MOL File
Name
Macrosporin
Molecular Formula C16H12O5
IUPAC Name*
1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
SMILES
CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
InChI
InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3
InChIKey
FKTPLNFTYJEAAB-UHFFFAOYSA-N
Synonyms
Macrosporin; 22225-67-8; 1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione; 1,7-dihydroxy-3-methoxy-6-methyl-9,10-anthraquinone; 1,7-Dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione; CHEMBL463054; SCHEMBL16227189; 9,10-Anthracenedione, 1,7-dihydroxy-3-methoxy-6-methyl-; DTXSID50176769; BDBM50480484; J-014592; Q63392820; 1,7-DIHYDROXY-3-METHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE
CAS 22225-67-8
PubChem CID 159926
ChEMBL ID CHEMBL463054
*Note: the IUPAC Name was collected from PubChem.
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: 284.26 ALogp: 3.0
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.717

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.011 MDCK Permeability: 0.00001590
Pgp-inhibitor: 0.033 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.072 Plasma Protein Binding (PPB): 99.55%
Volume Distribution (VD): 0.451 Fu: 1.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.935 CYP1A2-substrate: 0.879
CYP2C19-inhibitor: 0.176 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.57 CYP2C9-substrate: 0.502
CYP2D6-inhibitor: 0.269 CYP2D6-substrate: 0.255
CYP3A4-inhibitor: 0.658 CYP3A4-substrate: 0.172

ADMET: Excretion

Clearance (CL): 8.472 Half-life (T1/2): 0.261

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.912 AMES Toxicity: 0.837
Rat Oral Acute Toxicity: 0.124 Maximum Recommended Daily Dose: 0.938
Skin Sensitization: 0.102 Carcinogencity: 0.556
Eye Corrosion: 0.004 Eye Irritation: 0.948
Respiratory Toxicity: 0.086
*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.