NPs Basic Information

Name
Fusagunolic B
Molecular Formula C14H12O5
IUPAC Name*
1-(2,4-dihydroxyphenyl)-2-hydroxy-2-(4-hydroxyphenyl)ethanone
SMILES
O=C(c1ccc(O)cc1O)C(O)c1ccc(O)cc1
InChI
InChI=1S/C14H12O5/c15-9-3-1-8(2-4-9)13(18)14(19)11-6-5-10(16)7-12(11)17/h1-7,13,15-18H/t13-/m0/s1
InChIKey
MUOWXEWULIZJNY-ZDUSSCGKSA-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: Phenylpropanoids and poly
      • Class: Stilbenes
        • Subclass: Benzoins
          • Direct Parent: Benzoins

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: 260.24 ALogp: 1.7
HBD: 4 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 98.0 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.635

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.102 MDCK Permeability: 0.00000540
Pgp-inhibitor: 0.008 Pgp-substrate: 0.033
Human Intestinal Absorption (HIA): 0.161 20% Bioavailability (F20%): 0.517
30% Bioavailability (F30%): 0.265

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.045 Plasma Protein Binding (PPB): 85.40%
Volume Distribution (VD): 0.443 Fu: 12.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.438 CYP1A2-substrate: 0.095
CYP2C19-inhibitor: 0.168 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.397 CYP2C9-substrate: 0.924
CYP2D6-inhibitor: 0.376 CYP2D6-substrate: 0.583
CYP3A4-inhibitor: 0.355 CYP3A4-substrate: 0.185

ADMET: Excretion

Clearance (CL): 4.597 Half-life (T1/2): 0.796

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.059
Drug-inuced Liver Injury (DILI): 0.336 AMES Toxicity: 0.472
Rat Oral Acute Toxicity: 0.451 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.887 Carcinogencity: 0.092
Eye Corrosion: 0.003 Eye Irritation: 0.797
Respiratory Toxicity: 0.065
*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
ENC002584 0.455 D06KYN 0.427
ENC000069 0.446 D00LFB 0.423
ENC002581 0.446 D04XEG 0.395
ENC000107 0.446 D0J7RK 0.373
ENC001848 0.429 D03UOT 0.370
ENC001576 0.413 D0Q9ON 0.360
ENC006123 0.413 D09ZQN 0.350
ENC004178 0.406 D0Y2NE 0.350
ENC001533 0.403 D0I3RO 0.338
ENC001550 0.403 D0L5PO 0.333
*Note: the compound similarity was calculated by RDKIT.