NPs Basic Information

Name
3,8-dihydroxy-1-methy1-9H- xanthen-9-one
Molecular Formula C14H10O4
IUPAC Name*
3,8-dihydroxy-1-methylxanthen-9-one
SMILES
Cc1cc(O)cc2oc3cccc(O)c3c(=O)c12
InChI
InChI=1S/C14H10O4/c1-7-5-8(15)6-11-12(7)14(17)13-9(16)3-2-4-10(13)18-11/h2-6,15-16H,1H3
InChIKey
TWJWFIBHMCMKJE-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 242.23 ALogp: 2.7
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 70.7 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.592

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.86 MDCK Permeability: 0.00001010
Pgp-inhibitor: 0.002 Pgp-substrate: 0.948
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.083
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.023 Plasma Protein Binding (PPB): 95.39%
Volume Distribution (VD): 0.595 Fu: 6.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.985 CYP1A2-substrate: 0.847
CYP2C19-inhibitor: 0.572 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.71 CYP2C9-substrate: 0.941
CYP2D6-inhibitor: 0.819 CYP2D6-substrate: 0.843
CYP3A4-inhibitor: 0.504 CYP3A4-substrate: 0.138

ADMET: Excretion

Clearance (CL): 3.998 Half-life (T1/2): 0.773

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.886 AMES Toxicity: 0.643
Rat Oral Acute Toxicity: 0.094 Maximum Recommended Daily Dose: 0.887
Skin Sensitization: 0.919 Carcinogencity: 0.4
Eye Corrosion: 0.486 Eye Irritation: 0.988
Respiratory Toxicity: 0.339
*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
ENC004887 1.000 D0K8KX 0.447
ENC001574 0.672 D04AIT 0.421
ENC001750 0.641 D07MGA 0.337
ENC005347 0.615 D06GCK 0.337
ENC004823 0.571 D0Z3DY 0.306
ENC004886 0.565 D0H2ZW 0.291
ENC002284 0.565 D02TJS 0.287
ENC002106 0.565 D0Y7PG 0.284
ENC005648 0.551 D0G5UB 0.279
ENC004289 0.549 D0G7IY 0.272
*Note: the compound similarity was calculated by RDKIT.