NPs Basic Information
|
Name |
isocoumarin phomasatin
|
| Molecular Formula | C10H8O5 | |
| IUPAC Name* |
8-hydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylicacid
|
|
| SMILES |
O=C1OC(C(=O)O)Cc2cccc(O)c21
|
|
| InChI |
InChI=1S/C10H8O5/c11-6-3-1-2-5-4-7(9(12)13)15-10(14)8(5)6/h1-3,7,11H,4H2,(H,12,13)/t7-/m1/s1
|
|
| InChIKey |
KOEJCVBZOYCWHX-SSDOTTSWSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 208.17 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.193 | MDCK Permeability: | 0.00015760 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.972 |
| Human Intestinal Absorption (HIA): | 0.179 | 20% Bioavailability (F20%): | 0.906 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.104 | Plasma Protein Binding (PPB): | 74.26% |
| Volume Distribution (VD): | 0.878 | Fu: | 27.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.194 | CYP1A2-substrate: | 0.16 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.787 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.315 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.073 |
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ADMET: Excretion
| Clearance (CL): | 4.12 | Half-life (T1/2): | 0.812 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.262 |
| Drug-inuced Liver Injury (DILI): | 0.771 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.596 |
| Skin Sensitization: | 0.535 | Carcinogencity: | 0.814 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.644 |
| Respiratory Toxicity: | 0.574 |
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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 | ||
| ENC003945 |  |
1.000 | D07HBX |  |
0.333 | ||
| ENC000584 |  |
0.638 | D01WJL |  |
0.296 | ||
| ENC002082 |  |
0.638 | D0C4YC |  |
0.296 | ||
| ENC000856 |  |
0.638 | D0H6QU |  |
0.289 | ||
| ENC005091 |  |
0.574 | D0Y0JH |  |
0.270 | ||
| ENC002572 |  |
0.569 | D0V9EN |  |
0.267 | ||
| ENC002573 |  |
0.517 | D07MGA |  |
0.259 | ||
| ENC004808 |  |
0.474 | D08HVR |  |
0.258 | ||
| ENC005940 |  |
0.474 | D0F5ZM |  |
0.258 | ||
| ENC005190 |  |
0.466 | D0X7JN |  |
0.254 | ||