NPs Basic Information

Name
diaporpyrone C
Molecular Formula C11H16O4
IUPAC Name*
6-(4-hydroxybutan-2-yl)-4-methoxy-3-methylpyran-2-one
SMILES
COc1cc(C(C)CCO)oc(=O)c1C
InChI
InChI=1S/C11H16O4/c1-7(4-5-12)9-6-10(14-3)8(2)11(13)15-9/h6-7,12H,4-5H2,1-3H3/t7-/m1/s1
InChIKey
OFLKDSVVSUUESH-SSDOTTSWSA-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: 212.24 ALogp: 1.4
HBD: 1 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 59.7 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.828

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.665 MDCK Permeability: 0.00004960
Pgp-inhibitor: 0.009 Pgp-substrate: 0.088
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.239

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.883 Plasma Protein Binding (PPB): 81.53%
Volume Distribution (VD): 0.881 Fu: 26.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.582 CYP1A2-substrate: 0.906
CYP2C19-inhibitor: 0.206 CYP2C19-substrate: 0.819
CYP2C9-inhibitor: 0.07 CYP2C9-substrate: 0.64
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.653
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.422

ADMET: Excretion

Clearance (CL): 8.082 Half-life (T1/2): 0.67

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.67
Drug-inuced Liver Injury (DILI): 0.547 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.067 Maximum Recommended Daily Dose: 0.101
Skin Sensitization: 0.288 Carcinogencity: 0.086
Eye Corrosion: 0.129 Eye Irritation: 0.664
Respiratory Toxicity: 0.029
*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
ENC004917 1.000 D09GYT 0.250
ENC004939 0.667 D0L5FY 0.241
ENC005948 0.660 D06REO 0.238
ENC004941 0.612 D02XJY 0.236
ENC004632 0.600 D0O6KE 0.233
ENC006099 0.550 D0U5CE 0.232
ENC004634 0.526 D03LGG 0.232
ENC006097 0.510 D0E9CD 0.228
ENC003510 0.509 D0G4KG 0.224
ENC005951 0.500 D05QDC 0.224
*Note: the compound similarity was calculated by RDKIT.