NPs Basic Information
|
Name |
bipolenin F
|
| Molecular Formula | C17H28O3 | |
| IUPAC Name* |
2-[7-(hydroxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethylacetate
|
|
| SMILES |
CC(=O)OCCC1C2C=C(CO)C1(C)CCCC2(C)C
|
|
| InChI |
InChI=1S/C17H28O3/c1-12(19)20-9-6-14-15-10-13(11-18)17(14,4)8-5-7-16(15,2)3/h10,14-15,18H,5-9,11H2,1-4H3/t14-,15+,17-/m0/s1
|
|
| InChIKey |
HNISXCAJVVWNNG-UXLLHSPISA-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: | 280.41 | ALogp: | 3.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | 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: | -4.533 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.718 | Plasma Protein Binding (PPB): | 84.07% |
| Volume Distribution (VD): | 1.185 | Fu: | 23.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.111 | CYP1A2-substrate: | 0.2 |
| CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.872 |
| CYP2C9-inhibitor: | 0.133 | CYP2C9-substrate: | 0.412 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.384 |
| CYP3A4-inhibitor: | 0.205 | CYP3A4-substrate: | 0.353 |
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ADMET: Excretion
| Clearance (CL): | 5.179 | Half-life (T1/2): | 0.186 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.121 |
| Drug-inuced Liver Injury (DILI): | 0.218 | AMES Toxicity: | 0.369 |
| Rat Oral Acute Toxicity: | 0.182 | Maximum Recommended Daily Dose: | 0.073 |
| Skin Sensitization: | 0.09 | Carcinogencity: | 0.477 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.246 |
| Respiratory Toxicity: | 0.854 |
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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 |  |
0.770 | D0X4RS |  |
0.255 | ||
| ENC003754 |  |
0.731 | D0Q9HF |  |
0.254 | ||
| ENC004836 |  |
0.695 | D02CJX |  |
0.252 | ||
| ENC002921 |  |
0.375 | D02CNR |  |
0.248 | ||
| ENC001350 |  |
0.356 | D04GJN |  |
0.245 | ||
| ENC002466 |  |
0.353 | D01CKY |  |
0.242 | ||
| ENC000830 |  |
0.338 | D0I2SD |  |
0.232 | ||
| ENC004662 |  |
0.329 | D08TEJ |  |
0.229 | ||
| ENC005235 |  |
0.312 | D0B4RU |  |
0.229 | ||
| ENC002923 |  |
0.312 | D00AEQ |  |
0.228 | ||