Natural Product: ENC000336

NPs Basic Information

Download MOL File
Name
Erythroglaucin
Molecular Formula C16H12O6
IUPAC Name*
1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione
SMILES
CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O
InChI
InChI=1S/C16H12O6/c1-6-3-9(17)12-13(14(6)19)15(20)8-4-7(22-2)5-10(18)11(8)16(12)21/h3-5,17-19H,1-2H3
InChIKey
VUUONEBXXLQCQX-UHFFFAOYSA-N
Synonyms
Erythroglaucin; Erythroglaucine; 476-57-3; 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione; CHEBI:68790; ANTHRAQUINONE, 7-METHOXY-2-METHYL-1,4,5-TRIHYDROXY-; 9,10-Anthracenedione, 1,4,5-trihydroxy-7-methoxy-2-methyl-; CCRIS 6424; BRN 1890890; Erythroglaucine_120099; CHEMBL463597; SCHEMBL16226462; DTXSID30197215; Q27137181; 1,4,5-Trihydroxy-7-methoxy-2-methylanthra-9,10-quinone #
CAS 476-57-3
PubChem CID 10152
ChEMBL ID CHEMBL463597
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Anthraquinones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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

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 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

NPs Physi-Chem Properties

Molecular Weight: 300.26 ALogp: 3.2
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.597

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.104 MDCK Permeability: 0.00001190
Pgp-inhibitor: 0.264 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.267 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.004 Plasma Protein Binding (PPB): 97.27%
Volume Distribution (VD): 0.412 Fu: 4.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.965 CYP1A2-substrate: 0.762
CYP2C19-inhibitor: 0.151 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.679 CYP2C9-substrate: 0.65
CYP2D6-inhibitor: 0.479 CYP2D6-substrate: 0.232
CYP3A4-inhibitor: 0.341 CYP3A4-substrate: 0.093

ADMET: Excretion

Clearance (CL): 6.549 Half-life (T1/2): 0.566

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.207
Drug-inuced Liver Injury (DILI): 0.919 AMES Toxicity: 0.785
Rat Oral Acute Toxicity: 0.538 Maximum Recommended Daily Dose: 0.942
Skin Sensitization: 0.922 Carcinogencity: 0.699
Eye Corrosion: 0.011 Eye Irritation: 0.946
Respiratory Toxicity: 0.383
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000335 0.769 D07MGA 0.333
ENC000966 0.761 D01XWG 0.306
ENC000362 0.681 D07VLY 0.299
ENC000930 0.657 D0C9XJ 0.299
ENC005227 0.657 D0K8KX 0.293
ENC001497 0.630 D06GCK 0.293
ENC002229 0.610 D0N1FS 0.282
ENC002766 0.595 D04AIT 0.272
ENC005280 0.593 D01XDL 0.266
ENC002089 0.562 D0AZ8C 0.266
*Note: the compound similarity was calculated by RDKIT.