NPs Basic Information
|
Name |
Xanthoradone A
|
| Molecular Formula | C27H22O9 | |
| IUPAC Name* |
6-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione
|
|
| SMILES |
C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C=C4C)C(=O)C(=CC5=O)OC)O)OC)O)C(=O)O1
|
|
| InChI |
InChI=1S/C27H22O9/c1-10-5-14-21(15(28)9-17(35-4)23(14)29)24(30)18(10)22-16(34-3)8-13-7-12-6-11(2)36-27(33)20(12)25(31)19(13)26(22)32/h5,7-9,11,30-32H,6H2,1-4H3/t11-/m1/s1
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|
| InChIKey |
RCENFKWKCMTSHR-LLVKDONJSA-N
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|
| Synonyms |
Xanthoradone A
|
|
| CAS | NA | |
| PubChem CID | 44463420 | |
| 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: | 490.5 | ALogp: | 5.2 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 140.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 36 | QED Weighted: | 0.45 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.92 | MDCK Permeability: | 0.00000587 |
| Pgp-inhibitor: | 0.041 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.527 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 86.94% |
| Volume Distribution (VD): | 0.538 | Fu: | 38.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.835 | CYP1A2-substrate: | 0.71 |
| CYP2C19-inhibitor: | 0.067 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.675 | CYP2C9-substrate: | 0.609 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.194 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.045 |
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ADMET: Excretion
| Clearance (CL): | 6.513 | Half-life (T1/2): | 0.627 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.568 |
| Drug-inuced Liver Injury (DILI): | 0.985 | AMES Toxicity: | 0.373 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.246 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.884 |
| Respiratory Toxicity: | 0.2 |
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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 | ||
| ENC005171 |  |
0.490 | D06GCK |  |
0.285 | ||
| ENC004188 |  |
0.459 | D07MGA |  |
0.282 | ||
| ENC005148 |  |
0.453 | D01XWG |  |
0.280 | ||
| ENC005172 |  |
0.430 | D0C1SF |  |
0.273 | ||
| ENC005223 |  |
0.416 | D07VLY |  |
0.267 | ||
| ENC002769 |  |
0.411 | D0C9XJ |  |
0.267 | ||
| ENC002596 |  |
0.406 | D0L1JW |  |
0.254 | ||
| ENC005390 |  |
0.406 | D03RTK |  |
0.251 | ||
| ENC005329 |  |
0.398 | D0T5XN |  |
0.250 | ||
| ENC005160 |  |
0.398 | D04TDQ |  |
0.245 | ||