NPs Basic Information
|
Name |
Fischexanthone
|
| Molecular Formula | C16H12O7 | |
| IUPAC Name* |
methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxoxanthene-3-carboxylate
|
|
| SMILES |
COC(=O)C1=C(C2=C(C=C1)C(=O)C3=C(C=C(C=C3O2)CO)O)O
|
|
| InChI |
InChI=1S/C16H12O7/c1-22-16(21)9-3-2-8-13(19)12-10(18)4-7(6-17)5-11(12)23-15(8)14(9)20/h2-5,17-18,20H,6H2,1H3
|
|
| InChIKey |
DZMVLCHQYDIVOB-UHFFFAOYSA-N
|
|
| Synonyms |
Fischexanthone
|
|
| CAS | NA | |
| PubChem CID | 139588298 | |
| 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: | 316.26 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.49 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.024 | MDCK Permeability: | 0.00001100 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.443 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 87.34% |
| Volume Distribution (VD): | 0.803 | Fu: | 13.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.667 |
| CYP2C19-inhibitor: | 0.141 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.663 | CYP2C9-substrate: | 0.638 |
| CYP2D6-inhibitor: | 0.573 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.284 | CYP3A4-substrate: | 0.1 |
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ADMET: Excretion
| Clearance (CL): | 4.985 | Half-life (T1/2): | 0.873 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.118 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.45 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.043 |
| Skin Sensitization: | 0.321 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.259 |
| Respiratory Toxicity: | 0.065 |
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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 | ||
| ENC003656 |  |
0.684 | D0K8KX |  |
0.382 | ||
| ENC002668 |  |
0.658 | D04AIT |  |
0.344 | ||
| ENC002690 |  |
0.658 | D06GCK |  |
0.333 | ||
| ENC002469 |  |
0.653 | D0G5UB |  |
0.309 | ||
| ENC004289 |  |
0.519 | D0U0OT |  |
0.304 | ||
| ENC002135 |  |
0.518 | D07MGA |  |
0.292 | ||
| ENC002462 |  |
0.500 | D0Z3DY |  |
0.292 | ||
| ENC001749 |  |
0.500 | D0O6KE |  |
0.288 | ||
| ENC003547 |  |
0.494 | D0QD1G |  |
0.278 | ||
| ENC002106 |  |
0.494 | D0BA6T |  |
0.275 | ||