Natural Product: ENC001574

NPs Basic Information

Download MOL File
Name
Norlichexanthone
Molecular Formula C14H10O5
IUPAC Name*
1,3,6-trihydroxy-8-methylxanthen-9-one
SMILES
CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O
InChI
InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3
InChIKey
AQZHBCDRWFMXIN-UHFFFAOYSA-N
Synonyms
Norlichexanthone; 20716-98-7; 1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one; 9H-xanthen-9-one, 1,3,6-trihydroxy-8-methyl-; 1,3,6-trihydroxy-8-methylxanthen-9-one; CHEMBL466154; CHEBI:7632; 1,3,6-trihydroxy-8-methyl-xanthen-9-one; 3,6,8-Trihydroxy-1-methylxanthone; Fusarindin; AC1NQYTV; Fusarindin; Xanthen-9-one, 1,3,6-trihydroxy-8-methyl-; ACon0_000599; ACon1_001113; DTXSID20174777; GLXC-17037; 1,3,6-trihydroxy-8-methylxanthone; ZINC5765089; BDBM50350423; AKOS000365318; BS-1325; NCGC00169665-01; 1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one #; BRD-K97951054-001-01-6; Q27107546; NCGC00169665-03!1,3,6-trihydroxy-8-methylxanthen-9-one
CAS 20716-98-7
PubChem CID 5281657
ChEMBL ID CHEMBL466154
*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: 258.23 ALogp: 2.8
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.539

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.974 MDCK Permeability: 0.00000683
Pgp-inhibitor: 0.003 Pgp-substrate: 0.868
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.61
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.018 Plasma Protein Binding (PPB): 94.01%
Volume Distribution (VD): 0.776 Fu: 8.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.983 CYP1A2-substrate: 0.814
CYP2C19-inhibitor: 0.198 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.614 CYP2C9-substrate: 0.94
CYP2D6-inhibitor: 0.774 CYP2D6-substrate: 0.654
CYP3A4-inhibitor: 0.475 CYP3A4-substrate: 0.094

ADMET: Excretion

Clearance (CL): 6.9 Half-life (T1/2): 0.877

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.063
Drug-inuced Liver Injury (DILI): 0.893 AMES Toxicity: 0.421
Rat Oral Acute Toxicity: 0.056 Maximum Recommended Daily Dose: 0.925
Skin Sensitization: 0.919 Carcinogencity: 0.031
Eye Corrosion: 0.345 Eye Irritation: 0.971
Respiratory Toxicity: 0.3
*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
ENC001750 0.754 D0K8KX 0.493
ENC001652 0.733 D04AIT 0.486
ENC002024 0.683 D07MGA 0.345
ENC002405 0.678 D07EXH 0.333
ENC004883 0.672 D06GCK 0.315
ENC004887 0.672 D0FA2O 0.269
ENC002018 0.656 D0AZ8C 0.261
ENC005648 0.603 D02UFG 0.260
ENC002462 0.600 D04XEG 0.256
ENC005649 0.580 D0M8RC 0.253
*Note: the compound similarity was calculated by RDKIT.