NPs Basic Information
|
Name |
Bionectriamine A
|
| Molecular Formula | C13H15NO2 | |
| IUPAC Name* |
2-hydroxy-1-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
|
|
| SMILES |
O=C1C(O)C(c2ccccc2)C2CCCN12
|
|
| InChI |
InChI=1S/C13H15NO2/c15-12-11(9-5-2-1-3-6-9)10-7-4-8-14(10)13(12)16/h1-3,5-6,10-12,15H,4,7-8H2/t10-,11+,12+/m0/s1
|
|
| InChIKey |
OHEYMZFHFMWZMB-QJPTWQEYSA-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: | 217.27 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.776 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.638 | MDCK Permeability: | 0.00003320 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.048 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 55.32% |
| Volume Distribution (VD): | 0.986 | Fu: | 44.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.281 |
| CYP2C19-inhibitor: | 0.082 | CYP2C19-substrate: | 0.781 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.235 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.452 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.635 |
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ADMET: Excretion
| Clearance (CL): | 4.297 | Half-life (T1/2): | 0.438 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.337 |
| Drug-inuced Liver Injury (DILI): | 0.213 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.467 | Maximum Recommended Daily Dose: | 0.329 |
| Skin Sensitization: | 0.075 | Carcinogencity: | 0.09 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.058 |
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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 | ||
| ENC005322 |  |
0.460 | D06BYV |  |
0.393 | ||
| ENC001087 |  |
0.441 | D0CF2Q |  |
0.375 | ||
| ENC005971 |  |
0.441 | D0H0HJ |  |
0.370 | ||
| ENC000825 |  |
0.441 | D0T6SU |  |
0.365 | ||
| ENC005484 |  |
0.441 | D05EPM |  |
0.354 | ||
| ENC004862 |  |
0.431 | D0D5GG |  |
0.339 | ||
| ENC003135 |  |
0.408 | D0M2MC |  |
0.333 | ||
| ENC005847 |  |
0.370 | D0R8PX |  |
0.318 | ||
| ENC002030 |  |
0.370 | D05AFX |  |
0.308 | ||
| ENC000975 |  |
0.354 | D0E9WL |  |
0.302 | ||