Natural Product: ENC004590

NPs Basic Information

Download MOL File
Name
Pestaphilone E
Molecular Formula C20H26O6
IUPAC Name*
7,8-dihydroxy-3-[3-(6-hydroxy-4-methylhex-2-en-2-yl)-2-methyloxiran-2-yl]-7-methyl-8H-isochromen-6-one
SMILES
CC(=CC(C)CCO)C1OC1(C)C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1
InChI
InChI=1S/C20H26O6/c1-11(5-6-21)7-12(2)18-20(4,26-18)16-9-13-8-15(22)19(3,24)17(23)14(13)10-25-16/h7-11,17-18,21,23-24H,5-6H2,1-4H3/b12-7+/t11-,17+,18-,19+,20-/m0/s1
InChIKey
MRAIQVDGBMFEAM-KMXNCDSESA-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: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 362.42 ALogp: 1.5
HBD: 3 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 99.5 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.511

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.875 MDCK Permeability: 0.00002030
Pgp-inhibitor: 0.962 Pgp-substrate: 0.643
Human Intestinal Absorption (HIA): 0.922 20% Bioavailability (F20%): 0.963
30% Bioavailability (F30%): 0.405

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.914 Plasma Protein Binding (PPB): 78.19%
Volume Distribution (VD): 1.609 Fu: 20.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.309
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.819
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.052
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.07
CYP3A4-inhibitor: 0.079 CYP3A4-substrate: 0.701

ADMET: Excretion

Clearance (CL): 3.173 Half-life (T1/2): 0.599

ADMET: Toxicity

hERG Blockers: 0.159 Human Hepatotoxicity (H-HT): 0.898
Drug-inuced Liver Injury (DILI): 0.116 AMES Toxicity: 0.85
Rat Oral Acute Toxicity: 0.873 Maximum Recommended Daily Dose: 0.886
Skin Sensitization: 0.34 Carcinogencity: 0.951
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.848
*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.