NPs Basic Information
|
Name |
6,8-Dihydroxyisocoumarin-3-carboxylic acid
|
| Molecular Formula | C10H6O6 | |
| IUPAC Name* |
6,8-dihydroxy-1-oxoisochromene-3-carboxylic acid
|
|
| SMILES |
C1=C2C=C(OC(=O)C2=C(C=C1O)O)C(=O)O
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|
| InChI |
InChI=1S/C10H6O6/c11-5-1-4-2-7(9(13)14)16-10(15)8(4)6(12)3-5/h1-3,11-12H,(H,13,14)
|
|
| InChIKey |
GWMILDFJBMOCEW-UHFFFAOYSA-N
|
|
| Synonyms |
6,8-dihydroxyisocoumarin-3-carboxylic acid; 6,8-Dihydroxy-1-oxo-1H-2-benzopyran-3-carboxylic acid
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|
| CAS | NA | |
| PubChem CID | 71552030 | |
| 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: | 222.15 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.992 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.789 |
| Human Intestinal Absorption (HIA): | 0.073 | 20% Bioavailability (F20%): | 0.951 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.054 | Plasma Protein Binding (PPB): | 80.07% |
| Volume Distribution (VD): | 0.536 | Fu: | 24.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.229 | CYP1A2-substrate: | 0.087 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.041 |
| CYP2C9-inhibitor: | 0.239 | CYP2C9-substrate: | 0.289 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.135 |
| CYP3A4-inhibitor: | 0.056 | CYP3A4-substrate: | 0.023 |
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ADMET: Excretion
| Clearance (CL): | 2.05 | Half-life (T1/2): | 0.945 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.078 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.057 |
| Skin Sensitization: | 0.521 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.218 | Eye Irritation: | 0.954 |
| Respiratory Toxicity: | 0.471 |
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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 | ||
| ENC005346 |  |
0.724 | D04AIT |  |
0.365 | ||
| ENC005370 |  |
0.653 | D0K8KX |  |
0.355 | ||
| ENC001542 |  |
0.653 | D07EXH |  |
0.314 | ||
| ENC004676 |  |
0.653 | D07MGA |  |
0.300 | ||
| ENC001951 |  |
0.647 | D06FVX |  |
0.289 | ||
| ENC004995 |  |
0.590 | D00KRE |  |
0.288 | ||
| ENC002320 |  |
0.590 | D0C4YC |  |
0.286 | ||
| ENC004556 |  |
0.589 | D01WJL |  |
0.286 | ||
| ENC001569 |  |
0.589 | D0V9EN |  |
0.279 | ||
| ENC005110 |  |
0.569 | D08LFZ |  |
0.278 | ||