NPs Basic Information

Name
xylaripyone D
Molecular Formula C12H14O7
IUPAC Name*
methyl4-methoxy-2-(3-methoxy-3-oxopropyl)-6-oxopyran-3-carboxylate
SMILES
COC(=O)CCc1oc(=O)cc(OC)c1C(=O)OC
InChI
InChI=1S/C12H14O7/c1-16-8-6-10(14)19-7(4-5-9(13)17-2)11(8)12(15)18-3/h6H,4-5H2,1-3H3
InChIKey
HYCIGYIISIXWHK-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: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 270.24 ALogp: 0.5
HBD: 0 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 92.0 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.735

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.58 MDCK Permeability: 0.00009940
Pgp-inhibitor: 0.013 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.059
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.949 Plasma Protein Binding (PPB): 36.76%
Volume Distribution (VD): 0.821 Fu: 46.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.887 CYP1A2-substrate: 0.948
CYP2C19-inhibitor: 0.368 CYP2C19-substrate: 0.176
CYP2C9-inhibitor: 0.076 CYP2C9-substrate: 0.702
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.409
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.25

ADMET: Excretion

Clearance (CL): 9.8 Half-life (T1/2): 0.893

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.846
Drug-inuced Liver Injury (DILI): 0.937 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.14
Skin Sensitization: 0.168 Carcinogencity: 0.024
Eye Corrosion: 0.005 Eye Irritation: 0.212
Respiratory Toxicity: 0.068
*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
ENC004526 0.875 D0OL6O 0.262
ENC004527 0.831 D06TQZ 0.247
ENC004522 0.768 D09ELP 0.245
ENC004523 0.700 D0I5HV 0.244
ENC004524 0.667 D04OSE 0.242
ENC004528 0.662 D03XTC 0.239
ENC005633 0.478 D02DKD 0.236
ENC005954 0.468 D0T5OX 0.235
ENC003263 0.444 D0A1DH 0.235
ENC005956 0.433 D02XJY 0.235
*Note: the compound similarity was calculated by RDKIT.