NPs Basic Information
|
Name |
6,8-dihydroxy-5-methoxy-3-methyl-1H-isochromen-1-one
|
| Molecular Formula | C11H10O5 | |
| IUPAC Name* |
6,8-dihydroxy-5-methoxy-3-methylisochromen-1-one
|
|
| SMILES |
COc1c(O)cc(O)c2c(=O)oc(C)cc12
|
|
| InChI |
InChI=1S/C11H10O5/c1-5-3-6-9(11(14)16-5)7(12)4-8(13)10(6)15-2/h3-4,12-13H,1-2H3
|
|
| InChIKey |
NCFXFODTGUHYTG-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: | 222.2 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.771 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.696 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.81 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 87.53% |
| Volume Distribution (VD): | 0.641 | Fu: | 15.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.943 |
| CYP2C19-inhibitor: | 0.102 | CYP2C19-substrate: | 0.144 |
| CYP2C9-inhibitor: | 0.251 | CYP2C9-substrate: | 0.883 |
| CYP2D6-inhibitor: | 0.406 | CYP2D6-substrate: | 0.428 |
| CYP3A4-inhibitor: | 0.153 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 7.6 | Half-life (T1/2): | 0.752 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.086 |
| Drug-inuced Liver Injury (DILI): | 0.916 | AMES Toxicity: | 0.218 |
| Rat Oral Acute Toxicity: | 0.172 | Maximum Recommended Daily Dose: | 0.335 |
| Skin Sensitization: | 0.756 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.594 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.267 |
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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 | ||
| ENC001940 |  |
0.729 | D0G4KG |  |
0.371 | ||
| ENC004990 |  |
0.712 | D06GCK |  |
0.349 | ||
| ENC005162 |  |
0.679 | D0FA2O |  |
0.304 | ||
| ENC002113 |  |
0.556 | D07MGA |  |
0.300 | ||
| ENC001622 |  |
0.537 | D04AIT |  |
0.295 | ||
| ENC004676 |  |
0.528 | D0K8KX |  |
0.288 | ||
| ENC001542 |  |
0.528 | D08SKH |  |
0.271 | ||
| ENC005370 |  |
0.528 | D0U0OT |  |
0.239 | ||
| ENC006031 |  |
0.509 | D0E9CD |  |
0.237 | ||
| ENC006014 |  |
0.500 | D0Y7PG |  |
0.228 | ||