NPs Basic Information
|
Name |
Bipolenin C
|
| Molecular Formula | C19H30O4 | |
| IUPAC Name* |
2-[(1R,6R,9S)-8-(acetyloxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethyl acetate
|
|
| SMILES |
CC(=O)OCC[C@H]1[C@H]2C=C([C@@]1(CCCC2(C)C)C)COC(=O)C
|
|
| InChI |
InChI=1S/C19H30O4/c1-13(20)22-10-7-16-17-11-15(12-23-14(2)21)19(16,5)9-6-8-18(17,3)4/h11,16-17H,6-10,12H2,1-5H3/t16-,17+,19-/m0/s1
|
|
| InChIKey |
WBGWRVSBZUJVHK-SCTDSRPQSA-N
|
|
| Synonyms |
Bipolenin C
|
|
| CAS | NA | |
| PubChem CID | 139587715 | |
| ChEMBL ID | NA |
*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: | 322.4 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.55 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.57 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.96 |
| 30% Bioavailability (F30%): | 0.951 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.648 | Plasma Protein Binding (PPB): | 74.22% |
| Volume Distribution (VD): | 1.285 | Fu: | 31.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.425 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.439 | CYP2C19-substrate: | 0.792 |
| CYP2C9-inhibitor: | 0.295 | CYP2C9-substrate: | 0.145 |
| CYP2D6-inhibitor: | 0.116 | CYP2D6-substrate: | 0.175 |
| CYP3A4-inhibitor: | 0.587 | CYP3A4-substrate: | 0.432 |
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ADMET: Excretion
| Clearance (CL): | 3.655 | Half-life (T1/2): | 0.228 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.058 |
| Drug-inuced Liver Injury (DILI): | 0.6 | AMES Toxicity: | 0.863 |
| Rat Oral Acute Toxicity: | 0.355 | Maximum Recommended Daily Dose: | 0.153 |
| Skin Sensitization: | 0.317 | Carcinogencity: | 0.847 |
| Eye Corrosion: | 0.434 | Eye Irritation: | 0.427 |
| Respiratory Toxicity: | 0.942 |
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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 | ||
| ENC003774 |  |
0.731 | D02CJX |  |
0.269 | ||
| ENC005458 |  |
0.731 | D0Q6DX |  |
0.263 | ||
| ENC004836 |  |
0.500 | D0X4RS |  |
0.259 | ||
| ENC005782 |  |
0.354 | D02CNR |  |
0.252 | ||
| ENC002466 |  |
0.337 | D0G7KJ |  |
0.250 | ||
| ENC004062 |  |
0.326 | D0R2KY |  |
0.250 | ||
| ENC001350 |  |
0.305 | D08BDT |  |
0.250 | ||
| ENC000830 |  |
0.304 | D0V2JK |  |
0.248 | ||
| ENC002921 |  |
0.289 | D00AEQ |  |
0.244 | ||
| ENC005517 |  |
0.283 | D01ZOG |  |
0.242 | ||