NPs Basic Information
|
Name |
Bipolenin B
|
| Molecular Formula | C17H28O3 | |
| IUPAC Name* |
[(1R,6R,9S)-9-(2-hydroxyethyl)-2,2,6-trimethyl-7-bicyclo[4.2.1]non-7-enyl]methyl acetate
|
|
| SMILES |
CC(=O)OCC1=C[C@@H]2[C@@H]([C@]1(CCCC2(C)C)C)CCO
|
|
| InChI |
InChI=1S/C17H28O3/c1-12(19)20-11-13-10-15-14(6-9-18)17(13,4)8-5-7-16(15,2)3/h10,14-15,18H,5-9,11H2,1-4H3/t14-,15+,17-/m0/s1
|
|
| InChIKey |
LLLYJWVDWHLDLK-UXLLHSPISA-N
|
|
| Synonyms |
Bipolenin B; CHEMBL4459799
|
|
| CAS | NA | |
| PubChem CID | 139588089 | |
| ChEMBL ID | CHEMBL4459799 |
*Note: the IUPAC Name was collected from PubChem.
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: | 280.4 | ALogp: | 3.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.623 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.383 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.917 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.942 |
| 30% Bioavailability (F30%): | 0.046 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.845 | Plasma Protein Binding (PPB): | 71.39% |
| Volume Distribution (VD): | 1.002 | Fu: | 29.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.156 | CYP1A2-substrate: | 0.172 |
| CYP2C19-inhibitor: | 0.165 | CYP2C19-substrate: | 0.814 |
| CYP2C9-inhibitor: | 0.119 | CYP2C9-substrate: | 0.253 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.161 |
| CYP3A4-inhibitor: | 0.294 | CYP3A4-substrate: | 0.353 |
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ADMET: Excretion
| Clearance (CL): | 6.862 | Half-life (T1/2): | 0.364 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.079 |
| Drug-inuced Liver Injury (DILI): | 0.213 | AMES Toxicity: | 0.799 |
| Rat Oral Acute Toxicity: | 0.662 | Maximum Recommended Daily Dose: | 0.243 |
| Skin Sensitization: | 0.317 | Carcinogencity: | 0.92 |
| Eye Corrosion: | 0.569 | Eye Irritation: | 0.406 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC005458 |  |
0.770 | D0X4RS |  |
0.255 | ||
| ENC003754 |  |
0.731 | D02CJX |  |
0.252 | ||
| ENC004836 |  |
0.695 | D02CNR |  |
0.248 | ||
| ENC002921 |  |
0.356 | D04GJN |  |
0.245 | ||
| ENC001350 |  |
0.356 | D01CKY |  |
0.242 | ||
| ENC002466 |  |
0.353 | D0I2SD |  |
0.232 | ||
| ENC004662 |  |
0.329 | D08TEJ |  |
0.229 | ||
| ENC005235 |  |
0.312 | D0B4RU |  |
0.229 | ||
| ENC002923 |  |
0.312 | D00AEQ |  |
0.228 | ||
| ENC000956 |  |
0.311 | D01ZOG |  |
0.228 | ||