NPs Basic Information
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Name |
3-(2,3-Dihydroxypropyl)-6,8-dimethoxyisocoumarin
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| Molecular Formula | C14H16O6 | |
| IUPAC Name* |
3-(2,3-dihydroxypropyl)-6,8-dimethoxyisochromen-1-one
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|
| SMILES |
COC1=CC(=C2C(=C1)C=C(OC2=O)CC(CO)O)OC
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| InChI |
InChI=1S/C14H16O6/c1-18-10-3-8-4-11(5-9(16)7-15)20-14(17)13(8)12(6-10)19-2/h3-4,6,9,15-16H,5,7H2,1-2H3
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|
| InChIKey |
ZJKZIOGDQWWIEQ-UHFFFAOYSA-N
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|
| Synonyms |
3-(2,3-dihydroxypropyl)-6,8-dimethoxyisocoumarin
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|
| CAS | NA | |
| PubChem CID | 132471903 | |
| 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: | 280.27 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.853 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.918 | MDCK Permeability: | 0.00046921 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.425 |
| Human Intestinal Absorption (HIA): | 0.095 | 20% Bioavailability (F20%): | 0.072 |
| 30% Bioavailability (F30%): | 0.913 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.867 | Plasma Protein Binding (PPB): | 52.38% |
| Volume Distribution (VD): | 0.926 | Fu: | 24.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.906 | CYP1A2-substrate: | 0.876 |
| CYP2C19-inhibitor: | 0.071 | CYP2C19-substrate: | 0.815 |
| CYP2C9-inhibitor: | 0.059 | CYP2C9-substrate: | 0.761 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.851 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.347 |
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ADMET: Excretion
| Clearance (CL): | 9.353 | Half-life (T1/2): | 0.733 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.702 |
| Drug-inuced Liver Injury (DILI): | 0.443 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.04 | Maximum Recommended Daily Dose: | 0.228 |
| Skin Sensitization: | 0.187 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.235 |
| Respiratory Toxicity: | 0.02 |
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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 | ||
| ENC002072 |  |
0.754 | D02XJY |  |
0.316 | ||
| ENC001632 |  |
0.625 | D06GCK |  |
0.305 | ||
| ENC005211 |  |
0.625 | D09GYT |  |
0.301 | ||
| ENC001634 |  |
0.557 | D01SAT |  |
0.273 | ||
| ENC002363 |  |
0.526 | D0G4KG |  |
0.271 | ||
| ENC005232 |  |
0.514 | D0Q9ON |  |
0.263 | ||
| ENC005393 |  |
0.486 | D0DJ1B |  |
0.259 | ||
| ENC005905 |  |
0.485 | D05CKR |  |
0.256 | ||
| ENC002113 |  |
0.477 | D04UTT |  |
0.255 | ||
| ENC006014 |  |
0.477 | D0T1LK |  |
0.253 | ||