Natural Product: ENC002031

NPs Basic Information

Download MOL File
Name
1,3-Dihydroxy-8-methoxy-6-methylanthracene-9,10-dione
Molecular Formula C16H12O5
IUPAC Name*
1,3-dihydroxy-8-methoxy-6-methylanthracene-9,10-dione
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C16H12O5/c1-7-3-9-14(12(4-7)21-2)16(20)13-10(15(9)19)5-8(17)6-11(13)18/h3-6,17-18H,1-2H3
InChIKey
IKIAXVIGUJMLHC-UHFFFAOYSA-N
Synonyms
1-O-Methylemodin; 3775-08-4; 1,3-Dihydroxy-8-methoxy-6-methylanthracene-9,10-dione; O-methylemodin; 1-METHYL EMODIN; CHEMBL453316; SCHEMBL16225819; 1,3-dihydroxy-8-methoxy-6-methyl-anthracene-9,10-dione; 9,10-Anthracenedione, 1,3-dihydroxy-8-methoxy-6-methyl-; DTXSID30440475; 6,8-Dihydroxy-1-methoxy-3-methylanthraquinone; D85146
CAS 3775-08-4
PubChem CID 10469084
ChEMBL ID CHEMBL453316
*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 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: 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: -5.002 MDCK Permeability: 0.00001470
Pgp-inhibitor: 0.021 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.028 20% Bioavailability (F20%): 0.054
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.063 Plasma Protein Binding (PPB): 97.34%
Volume Distribution (VD): 0.494 Fu: 1.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.953 CYP1A2-substrate: 0.848
CYP2C19-inhibitor: 0.157 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.571 CYP2C9-substrate: 0.632
CYP2D6-inhibitor: 0.417 CYP2D6-substrate: 0.264
CYP3A4-inhibitor: 0.696 CYP3A4-substrate: 0.157

ADMET: Excretion

Clearance (CL): 10.801 Half-life (T1/2): 0.353

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.05
Drug-inuced Liver Injury (DILI): 0.917 AMES Toxicity: 0.817
Rat Oral Acute Toxicity: 0.176 Maximum Recommended Daily Dose: 0.92
Skin Sensitization: 0.22 Carcinogencity: 0.26
Eye Corrosion: 0.004 Eye Irritation: 0.961
Respiratory Toxicity: 0.103
*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
ENC000939 0.932 D07MGA 0.388
ENC001971 0.773 D0N1FS 0.354
ENC005602 0.773 D06GCK 0.326
ENC000094 0.762 D04AIT 0.307
ENC000913 0.746 D0AZ8C 0.303
ENC005489 0.743 D0K8KX 0.300
ENC002107 0.731 D01XWG 0.280
ENC000362 0.727 D07VLY 0.273
ENC003915 0.689 D0C9XJ 0.273
ENC002766 0.681 D01XDL 0.250
*Note: the compound similarity was calculated by RDKIT.