NPs Basic Information

Name
Aspergilate E
Molecular Formula C14H18O7
IUPAC Name*
methyl (2R,4R)-4-(3-acetyl-2,6-dihydroxyphenyl)-4-hydroxy-2-methoxybutanoate
SMILES
CC(=O)C1=C(C(=C(C=C1)O)[C@@H](C[C@H](C(=O)OC)OC)O)O
InChI
InChI=1S/C14H18O7/c1-7(15)8-4-5-9(16)12(13(8)18)10(17)6-11(20-2)14(19)21-3/h4-5,10-11,16-18H,6H2,1-3H3/t10-,11-/m1/s1
InChIKey
IEKKHKTZGCKOEZ-GHMZBOCLSA-N
Synonyms
Aspergilate E
CAS NA
PubChem CID 146684432
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 298.29 ALogp: 0.8
HBD: 3 HBA: 7
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 1
Heavy Atoms: 21 QED Weighted: 0.536

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.02 MDCK Permeability: 0.00000779
Pgp-inhibitor: 0.008 Pgp-substrate: 0.226
Human Intestinal Absorption (HIA): 0.06 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.081

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.487 Plasma Protein Binding (PPB): 49.62%
Volume Distribution (VD): 0.755 Fu: 53.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.07 CYP1A2-substrate: 0.388
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.195
CYP2C9-inhibitor: 0.047 CYP2C9-substrate: 0.644
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.256
CYP3A4-inhibitor: 0.017 CYP3A4-substrate: 0.235

ADMET: Excretion

Clearance (CL): 7.06 Half-life (T1/2): 0.812

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.243
Drug-inuced Liver Injury (DILI): 0.692 AMES Toxicity: 0.197
Rat Oral Acute Toxicity: 0.258 Maximum Recommended Daily Dose: 0.947
Skin Sensitization: 0.424 Carcinogencity: 0.085
Eye Corrosion: 0.004 Eye Irritation: 0.251
Respiratory Toxicity: 0.436
*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.