NPs Basic Information
|
Name |
Asperisocoumarin A
|
| Molecular Formula | C15H12O4 | |
| IUPAC Name* |
7-methyl-2-propan-2-ylidenefuro[3,2-h]isochromene-3,9-dione
|
|
| SMILES |
CC1=CC2=C(C3=C(C=C2)C(=O)C(=C(C)C)O3)C(=O)O1
|
|
| InChI |
InChI=1S/C15H12O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-6H,1-3H3
|
|
| InChIKey |
UMABODAOVZZOKE-UHFFFAOYSA-N
|
|
| Synonyms |
Asperisocoumarin A; Asperisocoumarine A; J3.630.658K
|
|
| CAS | NA | |
| PubChem CID | 132502746 | |
| 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: | 256.25 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.673 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.824 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.358 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.763 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 83.83% |
| Volume Distribution (VD): | 0.881 | Fu: | 11.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.829 |
| CYP2C19-inhibitor: | 0.704 | CYP2C19-substrate: | 0.111 |
| CYP2C9-inhibitor: | 0.653 | CYP2C9-substrate: | 0.76 |
| CYP2D6-inhibitor: | 0.613 | CYP2D6-substrate: | 0.467 |
| CYP3A4-inhibitor: | 0.468 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 4.063 | Half-life (T1/2): | 0.284 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.708 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.17 |
| Rat Oral Acute Toxicity: | 0.709 | Maximum Recommended Daily Dose: | 0.769 |
| Skin Sensitization: | 0.666 | Carcinogencity: | 0.755 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.422 |
| Respiratory Toxicity: | 0.311 |
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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 | ||
| ENC001431 |  |
0.569 | D0FA2O |  |
0.338 | ||
| ENC002641 |  |
0.522 | D0G4KG |  |
0.313 | ||
| ENC002979 |  |
0.507 | D0O6KE |  |
0.268 | ||
| ENC002485 |  |
0.444 | D03GET |  |
0.257 | ||
| ENC002640 |  |
0.431 | D08SKH |  |
0.256 | ||
| ENC002693 |  |
0.427 | D0N1FS |  |
0.250 | ||
| ENC004986 |  |
0.427 | D0G5UB |  |
0.244 | ||
| ENC006014 |  |
0.368 | D0F7CS |  |
0.241 | ||
| ENC002113 |  |
0.368 | D0JO3U |  |
0.227 | ||
| ENC005370 |  |
0.364 | D01PZD |  |
0.226 | ||