NPs Basic Information
|
Name |
Asperisocoumarin E
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
1-[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl]-3-methylbutane-1,2-dione
|
|
| SMILES |
C[C@@H]1CC2=C(C(=C(C=C2)C(=O)C(=O)C(C)C)O)C(=O)O1
|
|
| InChI |
InChI=1S/C15H16O5/c1-7(2)12(16)14(18)10-5-4-9-6-8(3)20-15(19)11(9)13(10)17/h4-5,7-8,17H,6H2,1-3H3/t8-/m1/s1
|
|
| InChIKey |
QENIZGPLDNYQLT-MRVPVSSYSA-N
|
|
| Synonyms |
Asperisocoumarin E; Asperisocoumarine E; J3.630.659I
|
|
| CAS | NA | |
| PubChem CID | 132502747 | |
| 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: | 276.28 | ALogp: | 2.8 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.626 | MDCK Permeability: | 0.00003230 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.492 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 98.84% |
| Volume Distribution (VD): | 0.498 | Fu: | 1.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.94 | CYP1A2-substrate: | 0.296 |
| CYP2C19-inhibitor: | 0.592 | CYP2C19-substrate: | 0.113 |
| CYP2C9-inhibitor: | 0.716 | CYP2C9-substrate: | 0.725 |
| CYP2D6-inhibitor: | 0.615 | CYP2D6-substrate: | 0.268 |
| CYP3A4-inhibitor: | 0.326 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 4.648 | Half-life (T1/2): | 0.268 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.108 |
| Drug-inuced Liver Injury (DILI): | 0.89 | AMES Toxicity: | 0.453 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.547 |
| Skin Sensitization: | 0.152 | Carcinogencity: | 0.909 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.251 |
| Respiratory Toxicity: | 0.126 |
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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 | ||
| ENC004297 |  |
0.479 | D0G5UB |  |
0.242 | ||
| ENC005941 |  |
0.478 | D0X9ZC |  |
0.235 | ||
| ENC004808 |  |
0.477 | D0T6WT |  |
0.229 | ||
| ENC005940 |  |
0.477 | D04JHN |  |
0.228 | ||
| ENC004298 |  |
0.471 | D06TNL |  |
0.226 | ||
| ENC002082 |  |
0.459 | D0A3HB |  |
0.225 | ||
| ENC000856 |  |
0.459 | D06GIP |  |
0.224 | ||
| ENC000584 |  |
0.459 | D02NSF |  |
0.223 | ||
| ENC002979 |  |
0.438 | D0H6QU |  |
0.222 | ||
| ENC002309 |  |
0.422 | D07JGT |  |
0.222 | ||