Natural Product: ENC002107

NPs Basic Information

Download MOL File
Name
Evariquinone
Molecular Formula C16H12O6
IUPAC Name*
1,2,3-trihydroxy-8-methoxy-6-methylanthracene-9,10-dione
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O
InChI
InChI=1S/C16H12O6/c1-6-3-7-11(10(4-6)22-2)15(20)12-8(13(7)18)5-9(17)14(19)16(12)21/h3-5,17,19,21H,1-2H3
InChIKey
DCNMIRIWFDFXKU-UHFFFAOYSA-N
Synonyms
Evariquinone; 594860-23-8; 8ZZ78WJX2Z; 9,10-Anthracenedione, 1,2,3-trihydroxy-8-methoxy-6-methyl-; 1,2,3-trihydroxy-8-methoxy-6-methylanthracene-9,10-dione; 1,2,3-Trihydroxy-8-methoxy-6-methyl-9,10-anthracenedione; UNII-8ZZ78WJX2Z; CHEMBL4166543; SCHEMBL16226549; 1,2,3-trihydroxy-8-methoxy-6-methyl-anthracene-9,10-dione; DTXSID601200215
CAS 594860-23-8
PubChem CID 11098600
ChEMBL ID CHEMBL4166543
*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: 300.26 ALogp: 2.7
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: -4.822 MDCK Permeability: 0.00001020
Pgp-inhibitor: 0.035 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.122 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.826

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.01 Plasma Protein Binding (PPB): 96.09%
Volume Distribution (VD): 0.415 Fu: 3.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.908 CYP1A2-substrate: 0.933
CYP2C19-inhibitor: 0.107 CYP2C19-substrate: 0.187
CYP2C9-inhibitor: 0.65 CYP2C9-substrate: 0.465
CYP2D6-inhibitor: 0.344 CYP2D6-substrate: 0.191
CYP3A4-inhibitor: 0.254 CYP3A4-substrate: 0.128

ADMET: Excretion

Clearance (CL): 7.897 Half-life (T1/2): 0.69

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.044
Drug-inuced Liver Injury (DILI): 0.94 AMES Toxicity: 0.652
Rat Oral Acute Toxicity: 0.162 Maximum Recommended Daily Dose: 0.455
Skin Sensitization: 0.812 Carcinogencity: 0.248
Eye Corrosion: 0.004 Eye Irritation: 0.743
Respiratory Toxicity: 0.172
*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
ENC002031 0.731 D0N1FS 0.333
ENC000939 0.706 D07MGA 0.333
ENC000966 0.686 D06GCK 0.320
ENC002766 0.662 D01XWG 0.317
ENC005490 0.658 D07VLY 0.310
ENC000362 0.611 D0C9XJ 0.310
ENC000094 0.592 D0K8KX 0.280
ENC000913 0.587 D0T8EH 0.269
ENC001971 0.587 D01XDL 0.266
ENC005602 0.587 D0AZ8C 0.266
*Note: the compound similarity was calculated by RDKIT.