Natural Product: ENC002135

NPs Basic Information

Download MOL File
Name
2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxo-xanthene-1-carboxylic Acid
Molecular Formula C16H12O7
IUPAC Name*
2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylic acid
SMILES
COC1=CC(=CC2=C1C(=O)C3=C(O2)C=CC(=C3C(=O)O)O)CO
InChI
InChI=1S/C16H12O7/c1-22-10-4-7(6-17)5-11-13(10)15(19)14-9(23-11)3-2-8(18)12(14)16(20)21/h2-5,17-18H,6H2,1H3,(H,20,21)
InChIKey
WKVDGQDBUCFWBJ-UHFFFAOYSA-N
Synonyms
CHEMBL590883; 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxo-9H-xanthene-1-carboxylic acid; BDBM50339595; 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxo-xanthene-1-carboxylic Acid; 2-hydroxy-6-hydroxymethyl-8-methoxy-9-oxo-9h-xanthene-1-carboxylic acid
CAS NA
PubChem CID 11278507
ChEMBL ID CHEMBL590883
*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: 316.26 ALogp: 1.8
HBD: 3 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.635

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.259 MDCK Permeability: 0.00001890
Pgp-inhibitor: 0.001 Pgp-substrate: 0.975
Human Intestinal Absorption (HIA): 0.56 20% Bioavailability (F20%): 0.04
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.236 Plasma Protein Binding (PPB): 82.54%
Volume Distribution (VD): 1.213 Fu: 15.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.349 CYP1A2-substrate: 0.848
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.089
CYP2C9-inhibitor: 0.057 CYP2C9-substrate: 0.696
CYP2D6-inhibitor: 0.096 CYP2D6-substrate: 0.171
CYP3A4-inhibitor: 0.111 CYP3A4-substrate: 0.07

ADMET: Excretion

Clearance (CL): 3.646 Half-life (T1/2): 0.857

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.103
Drug-inuced Liver Injury (DILI): 0.511 AMES Toxicity: 0.421
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.76
Skin Sensitization: 0.386 Carcinogencity: 0.35
Eye Corrosion: 0.003 Eye Irritation: 0.699
Respiratory Toxicity: 0.895
*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
ENC002148 0.783 D06GCK 0.347
ENC002668 0.726 D0K8KX 0.337
ENC004289 0.597 D04AIT 0.330
ENC002469 0.590 D0G5UB 0.323
ENC001749 0.577 D07MGA 0.319
ENC002690 0.556 D0QD1G 0.313
ENC003785 0.518 D0G7IY 0.306
ENC002404 0.518 D06NSS 0.306
ENC004886 0.513 D0Z3DY 0.278
ENC002284 0.513 D0S6JG 0.276
*Note: the compound similarity was calculated by RDKIT.