NPs Basic Information
|
Name |
3-Methoxyepicoccone
|
| Molecular Formula | C10H10O6 | |
| IUPAC Name* |
4,5,6-trihydroxy-3-methoxy-7-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
CC1=C2C(=C(C(=C1O)O)O)C(OC2=O)OC
|
|
| InChI |
InChI=1S/C10H10O6/c1-3-4-5(7(12)8(13)6(3)11)10(15-2)16-9(4)14/h10-13H,1-2H3
|
|
| InChIKey |
ZIXMNQSBUBOERM-UHFFFAOYSA-N
|
|
| Synonyms |
3-methoxyepicoccone
|
|
| CAS | NA | |
| PubChem CID | 139586575 | |
| 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: | 226.18 | ALogp: | 0.6 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.494 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.289 | MDCK Permeability: | 0.00000702 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.074 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 95.07% |
| Volume Distribution (VD): | 0.719 | Fu: | 13.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.446 | CYP1A2-substrate: | 0.893 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.197 | CYP2C9-substrate: | 0.397 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.17 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.06 |
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ADMET: Excretion
| Clearance (CL): | 12.241 | Half-life (T1/2): | 0.912 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.194 |
| Drug-inuced Liver Injury (DILI): | 0.974 | AMES Toxicity: | 0.122 |
| Rat Oral Acute Toxicity: | 0.125 | Maximum Recommended Daily Dose: | 0.056 |
| Skin Sensitization: | 0.887 | Carcinogencity: | 0.331 |
| Eye Corrosion: | 0.194 | Eye Irritation: | 0.895 |
| Respiratory Toxicity: | 0.136 |
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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 | ||
| ENC004367 |  |
0.611 | D07MGA |  |
0.272 | ||
| ENC005912 |  |
0.611 | D07AHW |  |
0.237 | ||
| ENC005911 |  |
0.611 | D0WY9N |  |
0.215 | ||
| ENC004924 |  |
0.588 | D06GCK |  |
0.207 | ||
| ENC003279 |  |
0.547 | D0K8KX |  |
0.200 | ||
| ENC004984 |  |
0.519 | D01XWG |  |
0.198 | ||
| ENC004506 |  |
0.519 | D01XDL |  |
0.197 | ||
| ENC002023 |  |
0.519 | D0J4IX |  |
0.195 | ||
| ENC003016 |  |
0.491 | D04FBR |  |
0.194 | ||
| ENC004201 |  |
0.463 | D07VLY |  |
0.194 | ||