NPs Basic Information
|
Name |
6-hydroxy-8-methoxy-3-methylisocoumarin
|
| Molecular Formula | C11H10O4 | |
| IUPAC Name* |
6-hydroxy-8-methoxy-3-methylisochromen-1-one
|
|
| SMILES |
COc1cc(O)cc2cc(C)oc(=O)c12
|
|
| InChI |
InChI=1S/C11H10O4/c1-6-3-7-4-8(12)5-9(14-2)10(7)11(13)15-6/h3-5,12H,1-2H3
|
|
| InChIKey |
BKAWGSKAEBUWFL-UHFFFAOYSA-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: | 206.2 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.778 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.699 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.981 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.14 | Plasma Protein Binding (PPB): | 78.35% |
| Volume Distribution (VD): | 0.812 | Fu: | 20.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.431 | CYP2C19-substrate: | 0.336 |
| CYP2C9-inhibitor: | 0.224 | CYP2C9-substrate: | 0.931 |
| CYP2D6-inhibitor: | 0.363 | CYP2D6-substrate: | 0.876 |
| CYP3A4-inhibitor: | 0.146 | CYP3A4-substrate: | 0.209 |
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ADMET: Excretion
| Clearance (CL): | 9.954 | Half-life (T1/2): | 0.774 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.194 |
| Drug-inuced Liver Injury (DILI): | 0.77 | AMES Toxicity: | 0.085 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.669 |
| Skin Sensitization: | 0.677 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.765 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.233 |
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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 | ||
| ENC004676 |  |
0.681 | D0FA2O |  |
0.354 | ||
| ENC005370 |  |
0.681 | D07MGA |  |
0.325 | ||
| ENC001542 |  |
0.681 | D0G4KG |  |
0.324 | ||
| ENC002113 |  |
0.673 | D06GCK |  |
0.310 | ||
| ENC004990 |  |
0.526 | D0E9CD |  |
0.291 | ||
| ENC005178 |  |
0.519 | D08SKH |  |
0.279 | ||
| ENC003504 |  |
0.500 | D04AIT |  |
0.269 | ||
| ENC004675 |  |
0.500 | D0K8KX |  |
0.263 | ||
| ENC005905 |  |
0.500 | D0J4IX |  |
0.256 | ||
| ENC005716 |  |
0.491 | D07EXH |  |
0.250 | ||