NPs Basic Information
|
Name |
Epoxyjanthitrem III
|
| Molecular Formula | C14H23NO4 | |
| IUPAC Name* |
5-[2-[(propan-2-ylideneamino)methoxy]propan-2-yl]-2,6-dioxatricyclo[5.2.0.01,3]nonan-4-ol
|
|
| SMILES |
CC(C)=NCOC(C)(C)C1OC2CCC23OC3C1O
|
|
| InChI |
InChI=1S/C14H23NO4/c1-8(2)15-7-17-13(3,4)11-10(16)12-14(19-12)6-5-9(14)18-11/h9-12,16H,5-7H2,1-4H3/t9?,10-,11+,12-,14+/m1/s1
|
|
| InChIKey |
VIHVSAQNLXEBTR-LAUPJWJESA-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: | 269.34 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.624 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.752 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.049 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.598 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.638 | Plasma Protein Binding (PPB): | 64.81% |
| Volume Distribution (VD): | 2.186 | Fu: | 52.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.183 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.792 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.046 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.519 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 16.249 | Half-life (T1/2): | 0.245 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.221 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.113 |
| Rat Oral Acute Toxicity: | 0.146 | Maximum Recommended Daily Dose: | 0.052 |
| Skin Sensitization: | 0.238 | Carcinogencity: | 0.507 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.975 |
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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 | ||
| ENC005560 |  |
0.697 | D0Y5ZA |  |
0.200 | ||
| ENC005561 |  |
0.579 | D0N6FH |  |
0.200 | ||
| ENC005558 |  |
0.400 | D0D4JO |  |
0.187 | ||
| ENC004333 |  |
0.313 | D07QKN |  |
0.183 | ||
| ENC004975 |  |
0.309 | D06IIB |  |
0.183 | ||
| ENC004256 |  |
0.277 | D0FG6M |  |
0.182 | ||
| ENC003627 |  |
0.265 | D02JNM |  |
0.175 | ||
| ENC001966 |  |
0.252 | D05BTM |  |
0.175 | ||
| ENC004337 |  |
0.250 | D0Y2YP |  |
0.172 | ||
| ENC004332 |  |
0.244 | D04QNO |  |
0.169 | ||