Natural Product: ENC002148

NPs Basic Information

Download MOL File
Name
2-hydroxy-8-methoxy-6-methyl-9-oxo-xanthene-1-carboxylic Acid
Molecular Formula C16H12O6
IUPAC Name*
2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C=CC(=C3C(=O)O)O
InChI
InChI=1S/C16H12O6/c1-7-5-10(21-2)13-11(6-7)22-9-4-3-8(17)12(16(19)20)14(9)15(13)18/h3-6,17H,1-2H3,(H,19,20)
InChIKey
BQOVQGSBHRLTFG-UHFFFAOYSA-N
Synonyms
CHEMBL592384; 2-hydroxy-6-methyl-8-methoxy-9-oxo-9h-xanthene-1-carboxylic acid; 2-hydroxy-8-methoxy-6-methyl-9-oxo-xanthene-1-carboxylic Acid; BDBM50339594; 2-hydroxy-8-methoxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid
CAS NA
PubChem CID 11438030
ChEMBL ID CHEMBL592384
*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: 300.26 ALogp: 3.0
HBD: 2 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.703

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.885 MDCK Permeability: 0.00000709
Pgp-inhibitor: 0.001 Pgp-substrate: 0.778
Human Intestinal Absorption (HIA): 0.041 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.658

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.045 Plasma Protein Binding (PPB): 86.05%
Volume Distribution (VD): 0.726 Fu: 11.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.343 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.069 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.512 CYP2C9-substrate: 0.265
CYP2D6-inhibitor: 0.457 CYP2D6-substrate: 0.15
CYP3A4-inhibitor: 0.072 CYP3A4-substrate: 0.057

ADMET: Excretion

Clearance (CL): 1.308 Half-life (T1/2): 0.831

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.112
Drug-inuced Liver Injury (DILI): 0.988 AMES Toxicity: 0.221
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.105
Skin Sensitization: 0.522 Carcinogencity: 0.11
Eye Corrosion: 0.018 Eye Irritation: 0.945
Respiratory Toxicity: 0.497
*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
ENC002135 0.783 D06GCK 0.372
ENC001749 0.714 D0G5UB 0.348
ENC002404 0.658 D0K8KX 0.333
ENC004289 0.600 D04AIT 0.326
ENC005347 0.597 D07MGA 0.315
ENC002668 0.577 D0QD1G 0.309
ENC002106 0.573 D06NSS 0.292
ENC005168 0.541 D0G7IY 0.292
ENC002462 0.538 D08LFZ 0.282
ENC002523 0.533 D0Y7PG 0.281
*Note: the compound similarity was calculated by RDKIT.