NPs Basic Information
|
Name |
Furano[2'',3'':6,7]aurone
|
| Molecular Formula | C17H10O3 | |
| IUPAC Name* |
2-benzylidenefuro[2,3-e][1]benzofuran-3-one
|
|
| SMILES |
C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C4=C(C=C3)OC=C4
|
|
| InChI |
InChI=1S/C17H10O3/c18-16-13-6-7-14-12(8-9-19-14)17(13)20-15(16)10-11-4-2-1-3-5-11/h1-10H
|
|
| InChIKey |
YVBYFIDGVMQYJN-UHFFFAOYSA-N
|
|
| Synonyms |
Furano[2'',3'':6,7]aurone; LMPK12130001
|
|
| CAS | NA | |
| PubChem CID | 42607738 | |
| 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: | 262.26 | ALogp: | 4.0 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 20 | QED Weighted: | 0.598 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.957 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.821 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.789 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 100.46% |
| Volume Distribution (VD): | 0.451 | Fu: | 1.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.985 | CYP1A2-substrate: | 0.146 |
| CYP2C19-inhibitor: | 0.94 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.785 | CYP2C9-substrate: | 0.627 |
| CYP2D6-inhibitor: | 0.291 | CYP2D6-substrate: | 0.426 |
| CYP3A4-inhibitor: | 0.477 | CYP3A4-substrate: | 0.198 |
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ADMET: Excretion
| Clearance (CL): | 4.308 | Half-life (T1/2): | 0.192 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.198 |
| Drug-inuced Liver Injury (DILI): | 0.533 | AMES Toxicity: | 0.861 |
| Rat Oral Acute Toxicity: | 0.321 | Maximum Recommended Daily Dose: | 0.869 |
| Skin Sensitization: | 0.435 | Carcinogencity: | 0.725 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.855 |
| Respiratory Toxicity: | 0.838 |
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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 | ||
| ENC002586 |  |
0.662 | D0R2OA |  |
0.368 | ||
| ENC004892 |  |
0.400 | D0QV5T |  |
0.337 | ||
| ENC001557 |  |
0.379 | D08FTG |  |
0.333 | ||
| ENC003616 |  |
0.376 | D0B1FE |  |
0.325 | ||
| ENC000801 |  |
0.355 | D0E3OF |  |
0.319 | ||
| ENC005617 |  |
0.351 | D05VLS |  |
0.315 | ||
| ENC004650 |  |
0.344 | D06TJJ |  |
0.310 | ||
| ENC001456 |  |
0.342 | D00HPK |  |
0.305 | ||
| ENC000675 |  |
0.338 | D07JVL |  |
0.303 | ||
| ENC002130 |  |
0.337 | D09LDR |  |
0.303 | ||