NPs Basic Information
|
Name |
Epoxyjanthitrem IV
|
| Molecular Formula | C16H25NO5 | |
| IUPAC Name* |
[5-[2-[(propan-2-ylideneamino)methoxy]propan-2-yl]-2,6-dioxatricyclo[5.2.0.01,3]nonan-4-yl]acetate
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|
| SMILES |
CC(=O)OC1C(C(C)(C)OCN=C(C)C)OC2CCC23OC13
|
|
| InChI |
InChI=1S/C16H25NO5/c1-9(2)17-8-19-15(4,5)13-12(20-10(3)18)14-16(22-14)7-6-11(16)21-13/h11-14H,6-8H2,1-5H3/t11?,12-,13+,14-,16+/m1/s1
|
|
| InChIKey |
ZVKIZPFEVDEELS-CVCQNSKGSA-N
|
|
| Synonyms |
NA
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|
| 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: | 311.38 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.443 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.881 | MDCK Permeability: | 0.00002600 |
| Pgp-inhibitor: | 0.86 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.117 |
| 30% Bioavailability (F30%): | 0.581 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.416 | Plasma Protein Binding (PPB): | 58.70% |
| Volume Distribution (VD): | 2.307 | Fu: | 59.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.096 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.733 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.026 |
| CYP2D6-inhibitor: | 0.128 | CYP2D6-substrate: | 0.336 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.357 |
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ADMET: Excretion
| Clearance (CL): | 13.83 | Half-life (T1/2): | 0.258 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.305 |
| Drug-inuced Liver Injury (DILI): | 0.198 | AMES Toxicity: | 0.068 |
| Rat Oral Acute Toxicity: | 0.376 | Maximum Recommended Daily Dose: | 0.057 |
| Skin Sensitization: | 0.164 | Carcinogencity: | 0.521 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.934 |
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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 | ||
| ENC005559 |  |
0.697 | D0OL7F |  |
0.226 | ||
| ENC005561 |  |
0.400 | D09SIK |  |
0.226 | ||
| ENC005558 |  |
0.361 | D0L2UN |  |
0.224 | ||
| ENC003367 |  |
0.299 | D0FG6M |  |
0.218 | ||
| ENC004129 |  |
0.291 | D0T6WT |  |
0.214 | ||
| ENC004900 |  |
0.286 | D0H2MO |  |
0.211 | ||
| ENC004337 |  |
0.281 | D0D4JO |  |
0.205 | ||
| ENC004001 |  |
0.263 | D0R2KY |  |
0.200 | ||
| ENC002259 |  |
0.261 | D0X7XG |  |
0.195 | ||
| ENC004323 |  |
0.260 | D0W5LS |  |
0.193 | ||