NPs Basic Information

Name
Catenarin
Molecular Formula C15H10O6
IUPAC Name*
1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione
SMILES
CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O
InChI
InChI=1S/C15H10O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2-4,16-19H,1H3
InChIKey
VWDXGKUTGQJJHJ-UHFFFAOYSA-N
Synonyms
CATENARIN; 476-46-0; Caterarin; Katenarin; 4-Hydroxyemodin; 1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione; 1,4,6,8-TETRAHYDROXY-3-METHYLANTHRAQUINONE; 1,4,5,7-Tetrahydroxy-2-methylanthraquinone; Anthraquinone, 1,4,5,7-tetrahydroxy-2-methyl-; EHN5P96V6S; 9,10-Anthracenedione, 1,4,5,7-tetrahydroxy-2-methyl-; 9,10-ANTHRACENEDIONE, 2-METHYL-1,4,5,7-TETRAHYDROXY-; NSC-344022; CCRIS 5308; NSC 344022; BRN 2061086; UNII-EHN5P96V6S; 4-08-00-03687 (Beilstein Handbook Reference); CHEMBL29860; SCHEMBL9175437; DTXSID50197212; ZINC5461939; NSC344022; 9, 1,4,5,7-tetrahydroxy-2-methyl-; DB-051464; Anthraquinone,4,5,7-tetrahydroxy-2-methyl-; FT-0632184; TETRAHYDROXY-2-METHYLANTHRAQUINONE, 1,4,5,7-; 1,4,5,7-tetrahydroxy-2-methyl-anthracene-9,10-dione; 1,4,5,7-Tetrahydroxy-2-methylanthra-9,10-quinone #; 1,4,5,7-TETRAHYDROXY-2-METHYL-9,10-ANTHRACENEDIONE; 1,4,5,7-tetrahydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione
CAS 476-46-0
PubChem CID 10150
ChEMBL ID CHEMBL29860
*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: 286.24 ALogp: 2.9
HBD: 4 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.471

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.244 MDCK Permeability: 0.00000906
Pgp-inhibitor: 0.012 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.174 20% Bioavailability (F20%): 0.476
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 98.66%
Volume Distribution (VD): 0.37 Fu: 4.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.965 CYP1A2-substrate: 0.155
CYP2C19-inhibitor: 0.087 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.643 CYP2C9-substrate: 0.481
CYP2D6-inhibitor: 0.391 CYP2D6-substrate: 0.17
CYP3A4-inhibitor: 0.333 CYP3A4-substrate: 0.078

ADMET: Excretion

Clearance (CL): 8.585 Half-life (T1/2): 0.853

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.483
Drug-inuced Liver Injury (DILI): 0.915 AMES Toxicity: 0.775
Rat Oral Acute Toxicity: 0.216 Maximum Recommended Daily Dose: 0.942
Skin Sensitization: 0.94 Carcinogencity: 0.499
Eye Corrosion: 0.013 Eye Irritation: 0.941
Respiratory Toxicity: 0.158
*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
ENC000336 0.769 D0K8KX 0.381
ENC000094 0.667 D04AIT 0.357
ENC000935 0.648 D07MGA 0.345
ENC002296 0.642 D0AZ8C 0.283
ENC001929 0.625 D01XWG 0.282
ENC001058 0.614 D0R3JB 0.281
ENC002067 0.582 D0C9XJ 0.276
ENC005279 0.577 D07VLY 0.276
ENC000966 0.575 D07EXH 0.270
ENC000571 0.554 D0N1FS 0.265
*Note: the compound similarity was calculated by RDKIT.