NPs Basic Information

Name
7-chloro-6-O-methylnorlichexanthone
Molecular Formula C15H11ClO5
IUPAC Name*
2-chloro-1,6-dihydroxy-3-methoxy-8-methylxanthen-9-one
SMILES
COc1cc2oc3cc(O)cc(C)c3c(=O)c2c(O)c1Cl
InChI
InChI=1S/C15H11ClO5/c1-6-3-7(17)4-8-11(6)14(18)12-9(21-8)5-10(20-2)13(16)15(12)19/h3-5,17,19H,1-2H3
InChIKey
TXPKLBAVPSPFKX-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: 306.7 ALogp: 3.3
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 79.9 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.662

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.88 MDCK Permeability: 0.00001290
Pgp-inhibitor: 0.003 Pgp-substrate: 0.094
Human Intestinal Absorption (HIA): 0.036 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.03

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 96.75%
Volume Distribution (VD): 0.65 Fu: 5.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.935 CYP1A2-substrate: 0.948
CYP2C19-inhibitor: 0.558 CYP2C19-substrate: 0.091
CYP2C9-inhibitor: 0.825 CYP2C9-substrate: 0.922
CYP2D6-inhibitor: 0.65 CYP2D6-substrate: 0.659
CYP3A4-inhibitor: 0.292 CYP3A4-substrate: 0.142

ADMET: Excretion

Clearance (CL): 4.262 Half-life (T1/2): 0.698

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.106
Drug-inuced Liver Injury (DILI): 0.918 AMES Toxicity: 0.431
Rat Oral Acute Toxicity: 0.144 Maximum Recommended Daily Dose: 0.867
Skin Sensitization: 0.778 Carcinogencity: 0.046
Eye Corrosion: 0.017 Eye Irritation: 0.951
Respiratory Toxicity: 0.6
*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
ENC005649 0.754 D06GCK 0.385
ENC001750 0.672 D0K8KX 0.376
ENC006013 0.620 D04AIT 0.337
ENC003509 0.606 D07MGA 0.326
ENC001574 0.603 D0FA2O 0.268
ENC004883 0.551 D0G4KG 0.264
ENC004887 0.551 D0C1SF 0.258
ENC002024 0.542 D0AZ8C 0.250
ENC005191 0.534 D0QD1G 0.248
ENC005808 0.534 D0ZX2G 0.244
*Note: the compound similarity was calculated by RDKIT.