Natural Product: ENC001944

NPs Basic Information

Download MOL File
Name
Pestacin
Molecular Formula C15H14O4
IUPAC Name*
2-(7-hydroxy-5-methyl-1,3-dihydro-2-benzofuran-1-yl)benzene-1,3-diol
SMILES
CC1=CC2=C(C(OC2)C3=C(C=CC=C3O)O)C(=C1)O
InChI
InChI=1S/C15H14O4/c1-8-5-9-7-19-15(13(9)12(18)6-8)14-10(16)3-2-4-11(14)17/h2-6,15-18H,7H2,1H3
InChIKey
KXVCRSXYCVASDF-UHFFFAOYSA-N
Synonyms
Pestacin; SCHEMBL14566967
CAS NA
PubChem CID 9965029
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isocoumarans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 258.27 ALogp: 2.1
HBD: 3 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 69.9 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.732

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.749 MDCK Permeability: 0.00000659
Pgp-inhibitor: 0.015 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.86
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.037 Plasma Protein Binding (PPB): 94.64%
Volume Distribution (VD): 0.635 Fu: 3.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.095 CYP1A2-substrate: 0.396
CYP2C19-inhibitor: 0.125 CYP2C19-substrate: 0.512
CYP2C9-inhibitor: 0.53 CYP2C9-substrate: 0.763
CYP2D6-inhibitor: 0.692 CYP2D6-substrate: 0.478
CYP3A4-inhibitor: 0.144 CYP3A4-substrate: 0.486

ADMET: Excretion

Clearance (CL): 6.611 Half-life (T1/2): 0.737

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.107
Drug-inuced Liver Injury (DILI): 0.187 AMES Toxicity: 0.662
Rat Oral Acute Toxicity: 0.685 Maximum Recommended Daily Dose: 0.942
Skin Sensitization: 0.951 Carcinogencity: 0.066
Eye Corrosion: 0.004 Eye Irritation: 0.926
Respiratory Toxicity: 0.663
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.