NPs Basic Information
|
Name |
Bionectriamine B
|
| Molecular Formula | C13H13NO2 | |
| IUPAC Name* |
2-hydroxy-1-phenyl-5,6,7,8-tetrahydropyrrolizin-3-one
|
|
| SMILES |
O=C1C(O)=C(c2ccccc2)C2CCCN12
|
|
| InChI |
InChI=1S/C13H13NO2/c15-12-11(9-5-2-1-3-6-9)10-7-4-8-14(10)13(12)16/h1-3,5-6,10,15H,4,7-8H2/t10-/m0/s1
|
|
| InChIKey |
APSZCQZJXWEGJS-JTQLQIEISA-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: | 215.25 | ALogp: | 2.0 |
| 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: | 0.782 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.758 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.968 |
| 30% Bioavailability (F30%): | 0.419 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.856 | Plasma Protein Binding (PPB): | 95.02% |
| Volume Distribution (VD): | 0.732 | Fu: | 3.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.923 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.199 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.428 | CYP2C9-substrate: | 0.684 |
| CYP2D6-inhibitor: | 0.496 | CYP2D6-substrate: | 0.624 |
| CYP3A4-inhibitor: | 0.151 | CYP3A4-substrate: | 0.204 |
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ADMET: Excretion
| Clearance (CL): | 4.296 | Half-life (T1/2): | 0.725 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.161 |
| Drug-inuced Liver Injury (DILI): | 0.737 | AMES Toxicity: | 0.606 |
| Rat Oral Acute Toxicity: | 0.284 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.406 | Carcinogencity: | 0.908 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.231 |
| Respiratory Toxicity: | 0.579 |
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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 | ||
| ENC005323 |  |
0.649 | D0G3AQ |  |
0.333 | ||
| ENC003135 |  |
0.515 | D06BYV |  |
0.328 | ||
| ENC005971 |  |
0.463 | D0R8PX |  |
0.318 | ||
| ENC004694 |  |
0.463 | D06DLI |  |
0.317 | ||
| ENC001087 |  |
0.463 | D0N8DP |  |
0.317 | ||
| ENC000825 |  |
0.463 | D0D9JW |  |
0.316 | ||
| ENC005484 |  |
0.463 | D0CF2Q |  |
0.313 | ||
| ENC002980 |  |
0.463 | D04BNP |  |
0.313 | ||
| ENC004695 |  |
0.463 | D07JVL |  |
0.304 | ||
| ENC005321 |  |
0.460 | D09LDR |  |
0.304 | ||