NPs Basic Information
|
Name |
bipolatoxin F
|
| Molecular Formula | C25H36O5 | |
| IUPAC Name* |
12-(6-carboxyhept-5-en-2-yl)-14-hydroxy-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-2,8-diene-8-carboxylicacid
|
|
| SMILES |
CC(=CCCC(C)C1CC(O)C2(C)C=C3C(C)CCC3C(C(=O)O)=CCC12)C(=O)O
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|
| InChI |
InChI=1S/C25H36O5/c1-14(6-5-7-16(3)23(27)28)19-12-22(26)25(4)13-20-15(2)8-9-17(20)18(24(29)30)10-11-21(19)25/h7,10,13-15,17,19,21-22,26H,5-6,8-9,11-12H2,1-4H3,(H,27,28)(H,29,30)/b16-7+,18-10+,20-13-/t14-,15+,17+,19+,21-,22+,25+/m0/s1
|
|
| InChIKey |
XJIOKKICXFEGLF-KCULXFCPSA-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: | 416.56 | ALogp: | 4.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.407 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.396 | MDCK Permeability: | 0.00000803 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.941 | 20% Bioavailability (F20%): | 0.287 |
| 30% Bioavailability (F30%): | 0.843 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.522 | Plasma Protein Binding (PPB): | 94.67% |
| Volume Distribution (VD): | 0.568 | Fu: | 2.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.06 | CYP1A2-substrate: | 0.435 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.092 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.32 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.208 |
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ADMET: Excretion
| Clearance (CL): | 1.399 | Half-life (T1/2): | 0.198 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.694 |
| Drug-inuced Liver Injury (DILI): | 0.021 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.146 | Maximum Recommended Daily Dose: | 0.791 |
| Skin Sensitization: | 0.154 | Carcinogencity: | 0.267 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC005806 |  |
0.357 | D0X7XG |  |
0.286 | ||
| ENC002686 |  |
0.331 | D0P0HT |  |
0.264 | ||
| ENC004490 |  |
0.295 | D04SFH |  |
0.263 | ||
| ENC005050 |  |
0.290 | D08PIQ |  |
0.262 | ||
| ENC005155 |  |
0.286 | D0OR2L |  |
0.260 | ||
| ENC001478 |  |
0.286 | D03ZTE |  |
0.254 | ||
| ENC005283 |  |
0.284 | D0G3SH |  |
0.254 | ||
| ENC003780 |  |
0.282 | D0M4WA |  |
0.254 | ||
| ENC003817 |  |
0.277 | D0E9KA |  |
0.254 | ||
| ENC003818 |  |
0.277 | D0CZ1Q |  |
0.252 | ||