NPs Basic Information
|
Name |
Xenofuranone B
|
| Molecular Formula | C17H14O3 | |
| IUPAC Name* |
2-benzyl-4-hydroxy-3-phenyl-2H-furan-5-one
|
|
| SMILES |
C1=CC=C(C=C1)CC2C(=C(C(=O)O2)O)C3=CC=CC=C3
|
|
| InChI |
InChI=1S/C17H14O3/c18-16-15(13-9-5-2-6-10-13)14(20-17(16)19)11-12-7-3-1-4-8-12/h1-10,14,18H,11H2
|
|
| InChIKey |
IMZWZMLNMIUNAX-UHFFFAOYSA-N
|
|
| Synonyms |
Xenofuranone B; SCHEMBL16431606
|
|
| CAS | NA | |
| PubChem CID | 86252530 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 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: | 266.29 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.857 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.737 | MDCK Permeability: | 0.00002730 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.083 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.271 | Plasma Protein Binding (PPB): | 100.54% |
| Volume Distribution (VD): | 0.581 | Fu: | 0.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.787 | CYP1A2-substrate: | 0.109 |
| CYP2C19-inhibitor: | 0.255 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.638 | CYP2C9-substrate: | 0.88 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.336 |
| CYP3A4-inhibitor: | 0.071 | CYP3A4-substrate: | 0.301 |
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ADMET: Excretion
| Clearance (CL): | 8.845 | Half-life (T1/2): | 0.589 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.466 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.103 |
| Rat Oral Acute Toxicity: | 0.445 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.252 | Carcinogencity: | 0.283 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.12 |
| Respiratory Toxicity: | 0.353 |
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*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 | ||
| ENC003342 |  |
0.556 | D0G1VX |  |
0.458 | ||
| ENC001050 |  |
0.521 | D0M9DC |  |
0.452 | ||
| ENC003697 |  |
0.517 | D0T5UL |  |
0.410 | ||
| ENC004648 |  |
0.468 | D08FTG |  |
0.408 | ||
| ENC004517 |  |
0.463 | D0QV5T |  |
0.405 | ||
| ENC004518 |  |
0.463 | D0E4DW |  |
0.395 | ||
| ENC004519 |  |
0.463 | D09VXM |  |
0.389 | ||
| ENC000077 |  |
0.458 | D06FZX |  |
0.388 | ||
| ENC002563 |  |
0.457 | D0Y7EM |  |
0.387 | ||
| ENC001449 |  |
0.430 | D0E3OF |  |
0.382 | ||