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Name |
Bionectriamine A
|
Molecular Formula | C13H15NO2 | |
IUPAC Name* |
2-hydroxy-1-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
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|
SMILES |
O=C1C(O)C(c2ccccc2)C2CCCN12
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|
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
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|
InChIKey |
OHEYMZFHFMWZMB-QJPTWQEYSA-N
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|
Synonyms |
NA
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|
CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
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 |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 55.32% |
Volume Distribution (VD): | 0.986 | Fu: | 44.66% |
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 |
Clearance (CL): | 4.297 | Half-life (T1/2): | 0.438 |
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 |
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 |