NPs Basic Information
|
Name |
8-Hydroxy-3-hydroxymethyl-6-methoxy-7-methylisocoumarin
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
8-hydroxy-3-(hydroxymethyl)-6-methoxy-7-methylisochromen-1-one
|
|
| SMILES |
COc1cc2cc(CO)oc(=O)c2c(O)c1C
|
|
| InChI |
InChI=1S/C12H12O5/c1-6-9(16-2)4-7-3-8(5-13)17-12(15)10(7)11(6)14/h3-4,13-14H,5H2,1-2H3
|
|
| InChIKey |
CMOYXKFWGDGMQX-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: | 236.22 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.831 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.864 | MDCK Permeability: | 0.00000946 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.798 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.923 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.148 | Plasma Protein Binding (PPB): | 82.97% |
| Volume Distribution (VD): | 0.849 | Fu: | 16.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.929 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.51 |
| CYP2C9-inhibitor: | 0.106 | CYP2C9-substrate: | 0.746 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.605 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.227 |
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ADMET: Excretion
| Clearance (CL): | 8.049 | Half-life (T1/2): | 0.832 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.543 |
| Drug-inuced Liver Injury (DILI): | 0.772 | AMES Toxicity: | 0.128 |
| Rat Oral Acute Toxicity: | 0.095 | Maximum Recommended Daily Dose: | 0.057 |
| Skin Sensitization: | 0.784 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.551 |
| Respiratory Toxicity: | 0.051 |
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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 | ||
| ENC005232 |  |
0.617 | D06GCK |  |
0.307 | ||
| ENC003541 |  |
0.567 | D0FA2O |  |
0.274 | ||
| ENC001495 |  |
0.534 | D07MGA |  |
0.274 | ||
| ENC001951 |  |
0.526 | D0G4KG |  |
0.269 | ||
| ENC004502 |  |
0.516 | D0E9CD |  |
0.246 | ||
| ENC004732 |  |
0.508 | D08SKH |  |
0.243 | ||
| ENC002207 |  |
0.508 | D0J4IX |  |
0.241 | ||
| ENC006014 |  |
0.500 | D0K8KX |  |
0.233 | ||
| ENC002878 |  |
0.492 | D06QKV |  |
0.232 | ||
| ENC002363 |  |
0.486 | D04UTT |  |
0.228 | ||