NPs Basic Information
|
Name |
Trichothec-9-en-4-one, 12,13-epoxy-
|
| Molecular Formula | C15H20O3 | |
| IUPAC Name* |
(1R,2R,7R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-one
|
|
| SMILES |
CC1=C[C@@H]2[C@](CC1)([C@]3(C(=O)CC(C34CO4)O2)C)C
|
|
| InChI |
InChI=1S/C15H20O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12?,13+,14-,15?/m1/s1
|
|
| InChIKey |
FEPADRJMTLDXMD-NSWUILHUSA-N
|
|
| Synonyms |
2077-58-9; Trichothec-9-en-4-one, 12,13-epoxy-; DTXSID40942975; 12,13-Epoxytrichothec-9-en-4-one
|
|
| CAS | 2077-58-9 | |
| PubChem CID | 6451354 | |
| 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: | 248.32 | ALogp: | 0.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 18 | QED Weighted: | 0.488 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.889 | MDCK Permeability: | 0.00003960 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.209 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.895 | Plasma Protein Binding (PPB): | 57.05% |
| Volume Distribution (VD): | 2.011 | Fu: | 39.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.872 |
| CYP2C19-inhibitor: | 0.248 | CYP2C19-substrate: | 0.9 |
| CYP2C9-inhibitor: | 0.072 | CYP2C9-substrate: | 0.065 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.321 |
| CYP3A4-inhibitor: | 0.075 | CYP3A4-substrate: | 0.524 |
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ADMET: Excretion
| Clearance (CL): | 9.662 | Half-life (T1/2): | 0.678 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.382 |
| Drug-inuced Liver Injury (DILI): | 0.258 | AMES Toxicity: | 0.841 |
| Rat Oral Acute Toxicity: | 0.792 | Maximum Recommended Daily Dose: | 0.052 |
| Skin Sensitization: | 0.323 | Carcinogencity: | 0.331 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.062 |
| Respiratory Toxicity: | 0.388 |
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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 | ||
| ENC002231 |  |
0.607 | D0H1QY |  |
0.279 | ||
| ENC003277 |  |
0.559 | D04GJN |  |
0.258 | ||
| ENC005756 |  |
0.434 | D0A2AJ |  |
0.253 | ||
| ENC006152 |  |
0.421 | D0Z1XD |  |
0.250 | ||
| ENC001856 |  |
0.351 | D0U3GL |  |
0.250 | ||
| ENC002696 |  |
0.327 | D0Q4SD |  |
0.243 | ||
| ENC002240 |  |
0.324 | D0K0EK |  |
0.241 | ||
| ENC004774 |  |
0.319 | D0L2LS |  |
0.239 | ||
| ENC003126 |  |
0.310 | D0D2VS |  |
0.236 | ||
| ENC003173 |  |
0.305 | D0F2AK |  |
0.234 | ||