NPs Basic Information
|
Name |
Botroxepinone
|
| Molecular Formula | C9H12O4 | |
| IUPAC Name* |
4-(hydroxymethyl)-5-methoxy-3-methyl-2H-oxepin-7-one
|
|
| SMILES |
COC1=CC(=O)OCC(C)=C1CO
|
|
| InChI |
InChI=1S/C9H12O4/c1-6-5-13-9(11)3-8(12-2)7(6)4-10/h3,10H,4-5H2,1-2H3
|
|
| InChIKey |
SRYRNAKEOZHFCU-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: | 184.19 | ALogp: | 0.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.644 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.653 | MDCK Permeability: | 0.00011083 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.072 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.625 | Plasma Protein Binding (PPB): | 34.11% |
| Volume Distribution (VD): | 0.87 | Fu: | 77.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.352 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.042 | CYP2C19-substrate: | 0.451 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.076 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.391 |
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ADMET: Excretion
| Clearance (CL): | 6.573 | Half-life (T1/2): | 0.912 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.464 |
| Drug-inuced Liver Injury (DILI): | 0.515 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.192 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.954 | Carcinogencity: | 0.638 |
| Eye Corrosion: | 0.942 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.766 |
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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 | ||
| ENC004712 |  |
0.373 | D0S5CH |  |
0.212 | ||
| ENC005909 |  |
0.373 | D0L1WV |  |
0.200 | ||
| ENC004467 |  |
0.351 | D0N0OU |  |
0.196 | ||
| ENC004169 |  |
0.347 | D07MUN |  |
0.193 | ||
| ENC004170 |  |
0.347 | D0CL9S |  |
0.191 | ||
| ENC002293 |  |
0.347 | D04UTT |  |
0.189 | ||
| ENC002785 |  |
0.345 | D0G4KG |  |
0.189 | ||
| ENC002343 |  |
0.341 | D0MM8N |  |
0.188 | ||
| ENC002321 |  |
0.333 | D0YH0N |  |
0.182 | ||
| ENC005200 |  |
0.327 | D0E9CD |  |
0.182 | ||