NPs Basic Information

Name
pestalotione D
Molecular Formula C19H20O8
IUPAC Name*
ethyl2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
SMILES
CCOC(=O)c1c(O)cc(C)cc1Oc1c(O)cc(OC)cc1C(=O)OC
InChI
InChI=1S/C19H20O8/c1-5-26-19(23)16-13(20)6-10(2)7-15(16)27-17-12(18(22)25-4)8-11(24-3)9-14(17)21/h6-9,20-21H,5H2,1-4H3
InChIKey
VYRGELQGNBHRLH-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Diphenylethers
          • Direct Parent: Diphenylethers

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: 376.36 ALogp: 3.2
HBD: 2 HBA: 8
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 111.5 Aromatic Rings: 2
Heavy Atoms: 27 QED Weighted: 0.729

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.921 MDCK Permeability: 0.00002440
Pgp-inhibitor: 0.036 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.022
30% Bioavailability (F30%): 0.138

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.086 Plasma Protein Binding (PPB): 98.44%
Volume Distribution (VD): 0.515 Fu: 3.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.954 CYP1A2-substrate: 0.887
CYP2C19-inhibitor: 0.953 CYP2C19-substrate: 0.098
CYP2C9-inhibitor: 0.816 CYP2C9-substrate: 0.88
CYP2D6-inhibitor: 0.7 CYP2D6-substrate: 0.574
CYP3A4-inhibitor: 0.634 CYP3A4-substrate: 0.188

ADMET: Excretion

Clearance (CL): 12.396 Half-life (T1/2): 0.745

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.016
Drug-inuced Liver Injury (DILI): 0.424 AMES Toxicity: 0.064
Rat Oral Acute Toxicity: 0.078 Maximum Recommended Daily Dose: 0.632
Skin Sensitization: 0.521 Carcinogencity: 0.02
Eye Corrosion: 0.005 Eye Irritation: 0.931
Respiratory Toxicity: 0.285
*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
ENC002663 0.857 D0A1DH 0.324
ENC002526 0.689 D0WN0U 0.321
ENC001522 0.682 D06GCK 0.303
ENC004806 0.628 D0I2WV 0.293
ENC001490 0.628 D08JIV 0.293
ENC005979 0.628 D09ELP 0.262
ENC002375 0.612 D04OSE 0.261
ENC006015 0.571 D02VIT 0.260
ENC004636 0.567 D00WVW 0.256
ENC005978 0.556 D0S5CU 0.254
*Note: the compound similarity was calculated by RDKIT.