Natural Product: ENC004018

NPs Basic Information

Download MOL File
Name
Sinopestalotiollide C
Molecular Formula C21H24O6
IUPAC Name*
6-hydroxy-2-(1-hydroxy-3-methylbutan-2-yl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
SMILES
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C(CO)C(C)C)OC)C(=O)OC2
InChI
InChI=1S/C21H24O6/c1-11(2)15(9-22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-7-12(3)8-16(23)19(13)27-17/h5-8,11,15,22-23H,9-10H2,1-4H3
InChIKey
IYUVXRIYTHLTLH-UHFFFAOYSA-N
Synonyms
Sinopestalotiollide C; CHEMBL4206208
CAS NA
PubChem CID 145977134
ChEMBL ID CHEMBL4206208
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Diarylethers

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: 372.4 ALogp: 3.6
HBD: 2 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 85.2 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.766

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.833 MDCK Permeability: 0.00001530
Pgp-inhibitor: 0.018 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.058 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.08 Plasma Protein Binding (PPB): 98.18%
Volume Distribution (VD): 0.659 Fu: 2.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.642 CYP1A2-substrate: 0.846
CYP2C19-inhibitor: 0.611 CYP2C19-substrate: 0.635
CYP2C9-inhibitor: 0.598 CYP2C9-substrate: 0.851
CYP2D6-inhibitor: 0.398 CYP2D6-substrate: 0.616
CYP3A4-inhibitor: 0.424 CYP3A4-substrate: 0.722

ADMET: Excretion

Clearance (CL): 11.65 Half-life (T1/2): 0.474

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.024
Drug-inuced Liver Injury (DILI): 0.411 AMES Toxicity: 0.264
Rat Oral Acute Toxicity: 0.829 Maximum Recommended Daily Dose: 0.684
Skin Sensitization: 0.417 Carcinogencity: 0.852
Eye Corrosion: 0.003 Eye Irritation: 0.18
Respiratory Toxicity: 0.524
*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.