NPs Basic Information
|
Name |
Trichodermarin E
|
| Molecular Formula | C17H26O5 | |
| IUPAC Name* |
[(1S,2R,5S,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-yl] acetate
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|
| SMILES |
CC(=O)O[C@@H]1C[C@@H]2[C@]3([C@]1([C@]4(CC[C@@H](C[C@H]4O2)CO)C)C)CO3
|
|
| InChI |
InChI=1S/C17H26O5/c1-10(19)21-13-7-14-17(9-20-17)16(13,3)15(2)5-4-11(8-18)6-12(15)22-14/h11-14,18H,4-9H2,1-3H3/t11-,12+,13+,14+,15-,16+,17-/m0/s1
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|
| InChIKey |
ANYDQAOHMBNVMS-SOJCGQTQSA-N
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|
| Synonyms |
Trichodermarin E
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|
| CAS | NA | |
| PubChem CID | 145720822 | |
| 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: | 310.4 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.084 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.718 | Plasma Protein Binding (PPB): | 24.88% |
| Volume Distribution (VD): | 1.148 | Fu: | 63.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.324 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.758 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.052 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.152 |
| CYP3A4-inhibitor: | 0.281 | CYP3A4-substrate: | 0.264 |
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ADMET: Excretion
| Clearance (CL): | 4.44 | Half-life (T1/2): | 0.667 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.695 |
| Drug-inuced Liver Injury (DILI): | 0.584 | AMES Toxicity: | 0.862 |
| Rat Oral Acute Toxicity: | 0.234 | Maximum Recommended Daily Dose: | 0.3 |
| Skin Sensitization: | 0.862 | Carcinogencity: | 0.416 |
| Eye Corrosion: | 0.449 | Eye Irritation: | 0.839 |
| Respiratory Toxicity: | 0.625 |
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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 |  |
0.600 | D0I2SD |  |
0.267 | ||
| ENC003277 |  |
0.560 | D0Y2YP |  |
0.263 | ||
| ENC002662 |  |
0.386 | D0U3GL |  |
0.260 | ||
| ENC002231 |  |
0.380 | D06AEO |  |
0.260 | ||
| ENC001856 |  |
0.365 | D06IIB |  |
0.252 | ||
| ENC006152 |  |
0.352 | D0X7XG |  |
0.252 | ||
| ENC004129 |  |
0.308 | D06XHC |  |
0.250 | ||
| ENC003086 |  |
0.307 | D04QNO |  |
0.248 | ||
| ENC004900 |  |
0.300 | D0Y7IU |  |
0.248 | ||
| ENC003798 |  |
0.299 | D02JNM |  |
0.246 | ||