NPs Basic Information
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Name |
[(1S,2R,11R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
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| Molecular Formula | C17H24O4 | |
| IUPAC Name* |
[(1S,2R,11R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
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|
| SMILES |
CC1=CC2[C@](CC1)([C@]3([C@@H](CC(C34CO4)O2)OC(=O)C)C)C
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|
| InChI |
InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12?,13-,14?,15+,16-,17?/m1/s1
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|
| InChIKey |
HNEGCRMUYSKRRR-JYOWGIDJSA-N
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|
| Synonyms |
Trichodermin; 12,13-Epoxytrichothec-9-en-4-ol acetate
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|
| CAS | NA | |
| PubChem CID | 102515163 | |
| 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: | 292.4 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 48.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.422 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.812 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.03 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.02 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.316 | Plasma Protein Binding (PPB): | 76.49% |
| Volume Distribution (VD): | 2.063 | Fu: | 22.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.246 |
| CYP2C19-inhibitor: | 0.095 | CYP2C19-substrate: | 0.846 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.247 |
| CYP3A4-inhibitor: | 0.23 | CYP3A4-substrate: | 0.424 |
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ADMET: Excretion
| Clearance (CL): | 5.202 | Half-life (T1/2): | 0.27 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.64 |
| Drug-inuced Liver Injury (DILI): | 0.767 | AMES Toxicity: | 0.532 |
| Rat Oral Acute Toxicity: | 0.187 | Maximum Recommended Daily Dose: | 0.252 |
| Skin Sensitization: | 0.145 | Carcinogencity: | 0.181 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.071 |
| Respiratory Toxicity: | 0.231 |
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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 | ||
| ENC005756 |  |
0.773 | D04GJN |  |
0.276 | ||
| ENC002231 |  |
0.683 | D0I2SD |  |
0.263 | ||
| ENC006152 |  |
0.611 | D09WYX |  |
0.261 | ||
| ENC004001 |  |
0.560 | D0V2JK |  |
0.260 | ||
| ENC001879 |  |
0.559 | D0R2KY |  |
0.250 | ||
| ENC001856 |  |
0.495 | D06IIB |  |
0.248 | ||
| ENC002662 |  |
0.382 | D0Y2YP |  |
0.248 | ||
| ENC003086 |  |
0.358 | D06AEO |  |
0.243 | ||
| ENC004900 |  |
0.357 | D02JNM |  |
0.241 | ||
| ENC004446 |  |
0.347 | D0P0HT |  |
0.240 | ||