NPs Basic Information
|
Name |
3-Methyl-6-methoxy-8-hydroxyisocoumarin
|
| Molecular Formula | C11H10O4 | |
| IUPAC Name* |
8-hydroxy-6-methoxy-3-methylisochromen-1-one
|
|
| SMILES |
CC1=CC2=CC(=CC(=C2C(=O)O1)O)OC
|
|
| InChI |
InChI=1S/C11H10O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h3-5,12H,1-2H3
|
|
| InChIKey |
BZMCHKXIXROMSY-UHFFFAOYSA-N
|
|
| Synonyms |
1702-86-9; 8-hydroxy-6-methoxy-3-methylisocoumarin; 3-Methyl-6-methoxy-8-hydroxyisocoumarin; SCHEMBL5079030; 8-hydroxy-6-methoxy-3-methylisochromen-1-one; 6-Methoxy-3-methyl-8-hydroxy-1H-2-benzopyran-1-one
|
|
| CAS | NA | |
| PubChem CID | 11127420 | |
| 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: | 206.19 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.778 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.748 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.714 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.122 | Plasma Protein Binding (PPB): | 88.27% |
| Volume Distribution (VD): | 0.699 | Fu: | 12.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.983 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.547 | CYP2C19-substrate: | 0.454 |
| CYP2C9-inhibitor: | 0.387 | CYP2C9-substrate: | 0.931 |
| CYP2D6-inhibitor: | 0.459 | CYP2D6-substrate: | 0.888 |
| CYP3A4-inhibitor: | 0.138 | CYP3A4-substrate: | 0.217 |
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ADMET: Excretion
| Clearance (CL): | 6.72 | Half-life (T1/2): | 0.553 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.232 |
| Drug-inuced Liver Injury (DILI): | 0.879 | AMES Toxicity: | 0.151 |
| Rat Oral Acute Toxicity: | 0.085 | Maximum Recommended Daily Dose: | 0.575 |
| Skin Sensitization: | 0.788 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.746 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.304 |
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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 | ||
| ENC005370 |  |
0.681 | D0FA2O |  |
0.354 | ||
| ENC004676 |  |
0.681 | D0G4KG |  |
0.324 | ||
| ENC001542 |  |
0.681 | D0DJ1B |  |
0.294 | ||
| ENC006014 |  |
0.673 | D06GCK |  |
0.294 | ||
| ENC001632 |  |
0.667 | D08SKH |  |
0.279 | ||
| ENC005211 |  |
0.667 | D07MGA |  |
0.275 | ||
| ENC002072 |  |
0.603 | D05CKR |  |
0.271 | ||
| ENC001634 |  |
0.583 | D04AIT |  |
0.269 | ||
| ENC004994 |  |
0.565 | D0E9CD |  |
0.268 | ||
| ENC005212 |  |
0.565 | D0S5CH |  |
0.265 | ||