Natural Product: ENC002024

NPs Basic Information

Download MOL File
Name
2,3,6,8-Tetrahydroxy-1-methylxanthone
Molecular Formula C14H10O6
IUPAC Name*
2,3,6,8-tetrahydroxy-1-methylxanthen-9-one
SMILES
CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI
InChI=1S/C14H10O6/c1-5-11-10(4-8(17)13(5)18)20-9-3-6(15)2-7(16)12(9)14(11)19/h2-4,15-18H,1H3
InChIKey
YPBXGIBBOZOVPM-UHFFFAOYSA-N
Synonyms
Anomalin A; 548740-86-9; 2,3,6,8-tetrahydroxy-1-methylxanthone; CHEMBL454440; 2,3,6,8-tetrahydroxy-1-methylxanthen-9-one; DTXSID601017507; BDBM50350424; ZINC14761282; NCGC00381290-01!2,3,6,8-tetrahydroxy-1-methylxanthen-9-one
CAS 548740-86-9
PubChem CID 10423452
ChEMBL ID CHEMBL454440
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthones

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: 274.22 ALogp: 2.5
HBD: 4 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.37

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.09 MDCK Permeability: 0.00000544
Pgp-inhibitor: 0.002 Pgp-substrate: 0.242
Human Intestinal Absorption (HIA): 0.038 20% Bioavailability (F20%): 0.252
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.007 Plasma Protein Binding (PPB): 94.78%
Volume Distribution (VD): 0.634 Fu: 10.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.699
CYP2C19-inhibitor: 0.051 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.572 CYP2C9-substrate: 0.796
CYP2D6-inhibitor: 0.459 CYP2D6-substrate: 0.219
CYP3A4-inhibitor: 0.153 CYP3A4-substrate: 0.058

ADMET: Excretion

Clearance (CL): 7.265 Half-life (T1/2): 0.918

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.058
Drug-inuced Liver Injury (DILI): 0.948 AMES Toxicity: 0.463
Rat Oral Acute Toxicity: 0.043 Maximum Recommended Daily Dose: 0.917
Skin Sensitization: 0.944 Carcinogencity: 0.037
Eye Corrosion: 0.458 Eye Irritation: 0.953
Respiratory Toxicity: 0.146
*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
ENC004844 0.742 D0K8KX 0.562
ENC002018 0.742 D04AIT 0.493
ENC001574 0.683 D07MGA 0.337
ENC003471 0.588 D06GCK 0.337
ENC001750 0.580 D07EXH 0.279
ENC005647 0.563 D0AZ8C 0.267
ENC001529 0.562 D0FA2O 0.263
ENC004289 0.562 D0Y7PG 0.241
ENC005648 0.542 D0U3YB 0.239
ENC002462 0.541 D02TJS 0.238
*Note: the compound similarity was calculated by RDKIT.