NPs Basic Information

Name
(+/-)-asperteretone E
Molecular Formula C23H24O5
IUPAC Name*
3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-2-methoxy-2H-furan-5-one
SMILES
CC(=CCC1=C(C=CC(=C1)CC2=C(C(=O)OC2OC)C3=CC=C(C=C3)O)O)C
InChI
InChI=1S/C23H24O5/c1-14(2)4-6-17-12-15(5-11-20(17)25)13-19-21(22(26)28-23(19)27-3)16-7-9-18(24)10-8-16/h4-5,7-12,23-25H,6,13H2,1-3H3
InChIKey
WSOSQBNYWYUTQJ-UHFFFAOYSA-N
Synonyms
(+/-)-asperteretone E
CAS NA
PubChem CID 156581788
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: 1-hydroxy-2-unsubstituted
          • Direct Parent: 1-hydroxy-2-unsubstituted

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: 380.4 ALogp: 4.5
HBD: 2 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 76.0 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.56

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.805 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0.003 Pgp-substrate: 0.037
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.08
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.017 Plasma Protein Binding (PPB): 100.32%
Volume Distribution (VD): 0.763 Fu: 1.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.901 CYP1A2-substrate: 0.372
CYP2C19-inhibitor: 0.918 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.791 CYP2C9-substrate: 0.954
CYP2D6-inhibitor: 0.729 CYP2D6-substrate: 0.861
CYP3A4-inhibitor: 0.306 CYP3A4-substrate: 0.338

ADMET: Excretion

Clearance (CL): 12.997 Half-life (T1/2): 0.709

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.819
Drug-inuced Liver Injury (DILI): 0.975 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.148 Maximum Recommended Daily Dose: 0.055
Skin Sensitization: 0.22 Carcinogencity: 0.225
Eye Corrosion: 0.003 Eye Irritation: 0.074
Respiratory Toxicity: 0.422
*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
ENC005297 0.736 D0Q0PR 0.322
ENC005298 0.736 D0J7RK 0.321
ENC003356 0.663 D0Q9ON 0.312
ENC005358 0.616 D06KYN 0.300
ENC000875 0.614 D04KJO 0.298
ENC002729 0.614 D0Q1IT 0.298
ENC003113 0.596 D0D1DI 0.298
ENC005357 0.594 D0Y2NE 0.288
ENC003410 0.579 D06TJJ 0.282
ENC005247 0.509 D00LFB 0.280
*Note: the compound similarity was calculated by RDKIT.