NPs Basic Information
|
Name |
capsulactone
|
| Molecular Formula | C17H24O4 | |
| IUPAC Name* |
4-hydroxy-6-(7-hydroxy-4,6-dimethylocta-2,4-dien-2-yl)-3,5-dimethylpyran-2-one
|
|
| SMILES |
CC(=CC(C)C(C)O)C=C(C)c1oc(=O)c(C)c(O)c1C
|
|
| InChI |
InChI=1S/C17H24O4/c1-9(7-10(2)14(6)18)8-11(3)16-12(4)15(19)13(5)17(20)21-16/h7-8,10,14,18-19H,1-6H3/b9-7+,11-8+/t10-,14-/m0/s1
|
|
| InChIKey |
OBRXUMCHMFPRPT-JDGDHBIGSA-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: | 292.38 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.82 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.821 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.09 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.075 | Plasma Protein Binding (PPB): | 95.18% |
| Volume Distribution (VD): | 1.728 | Fu: | 5.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.795 | CYP1A2-substrate: | 0.954 |
| CYP2C19-inhibitor: | 0.57 | CYP2C19-substrate: | 0.845 |
| CYP2C9-inhibitor: | 0.666 | CYP2C9-substrate: | 0.897 |
| CYP2D6-inhibitor: | 0.28 | CYP2D6-substrate: | 0.661 |
| CYP3A4-inhibitor: | 0.403 | CYP3A4-substrate: | 0.399 |
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ADMET: Excretion
| Clearance (CL): | 5.865 | Half-life (T1/2): | 0.842 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.935 |
| Drug-inuced Liver Injury (DILI): | 0.695 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.238 | Maximum Recommended Daily Dose: | 0.426 |
| Skin Sensitization: | 0.717 | Carcinogencity: | 0.372 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.022 |
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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 | ||
| ENC003181 |  |
0.375 | D0L5FY |  |
0.273 | ||
| ENC005161 |  |
0.368 | D05QDC |  |
0.269 | ||
| ENC004938 |  |
0.358 | D0B1IP |  |
0.240 | ||
| ENC002477 |  |
0.352 | D0H6VY |  |
0.216 | ||
| ENC004559 |  |
0.333 | D0WY9N |  |
0.203 | ||
| ENC005437 |  |
0.333 | D00FSV |  |
0.198 | ||
| ENC004634 |  |
0.329 | D0Z1WA |  |
0.194 | ||
| ENC003533 |  |
0.329 | D0O6KE |  |
0.190 | ||
| ENC004941 |  |
0.329 | D06REO |  |
0.189 | ||
| ENC004633 |  |
0.321 | D00DKK |  |
0.189 | ||