Natural Product: ENC001976

NPs Basic Information

Download MOL File
Name
Pestalone
Molecular Formula C21H20Cl2O6
IUPAC Name*
2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILES
CC1=C(C(=C(C(=C1Cl)OC)C(=O)C2=C(C(=CC(=C2C=O)O)O)CC=C(C)C)O)Cl
InChI
InChI=1S/C21H20Cl2O6/c1-9(2)5-6-11-13(25)7-14(26)12(8-24)15(11)19(27)16-20(28)17(22)10(3)18(23)21(16)29-4/h5,7-8,25-26,28H,6H2,1-4H3
InChIKey
ACRANQNXYMAQKJ-UHFFFAOYSA-N
Synonyms
Pestalone; Pestalon; CHEMBL489144; 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-4,6-dihydroxy-3-(3-methylbut-2-enyl)benzaldehyde
CAS NA
PubChem CID 10071878
ChEMBL ID CHEMBL489144
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzophenones
          • Direct Parent: Benzophenones

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: 439.3 ALogp: 6.3
HBD: 3 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 104.0 Aromatic Rings: 2
Heavy Atoms: 29 QED Weighted: 0.319

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.02 MDCK Permeability: 0.00001690
Pgp-inhibitor: 0.014 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.043 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.011 Plasma Protein Binding (PPB): 101.64%
Volume Distribution (VD): 0.187 Fu: 0.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.783 CYP1A2-substrate: 0.851
CYP2C19-inhibitor: 0.239 CYP2C19-substrate: 0.124
CYP2C9-inhibitor: 0.899 CYP2C9-substrate: 0.899
CYP2D6-inhibitor: 0.486 CYP2D6-substrate: 0.205
CYP3A4-inhibitor: 0.228 CYP3A4-substrate: 0.178

ADMET: Excretion

Clearance (CL): 5.124 Half-life (T1/2): 0.095

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.287
Drug-inuced Liver Injury (DILI): 0.94 AMES Toxicity: 0.498
Rat Oral Acute Toxicity: 0.111 Maximum Recommended Daily Dose: 0.941
Skin Sensitization: 0.573 Carcinogencity: 0.683
Eye Corrosion: 0.006 Eye Irritation: 0.946
Respiratory Toxicity: 0.358
*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
ENC004842 0.817 D0WY9N 0.291
ENC004838 0.761 D0Q0PR 0.266
ENC004238 0.744 D04FBR 0.244
ENC004233 0.690 D07MEH 0.236
ENC004843 0.593 D0ZX2G 0.236
ENC004839 0.541 D06GCK 0.229
ENC004841 0.526 D05QDC 0.228
ENC002644 0.510 D0WN0U 0.222
ENC001395 0.455 D0B1IP 0.217
ENC000921 0.447 D06JGH 0.216
*Note: the compound similarity was calculated by RDKIT.