NPs Basic Information
|
Name |
β-lactone polonicin A
|
| Molecular Formula | C21H34O5 | |
| IUPAC Name* |
13-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethyltetradeca-2,4-dienoicacid
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|
| SMILES |
CC(=CC(=O)O)C=C(C)CC(C)CCCCCC(C)C1OC(=O)C1CO
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|
| InChI |
InChI=1S/C21H34O5/c1-14(10-15(2)11-16(3)12-19(23)24)8-6-5-7-9-17(4)20-18(13-22)21(25)26-20/h11-12,14,17-18,20,22H,5-10,13H2,1-4H3,(H,23,24)/b15-11+,16-12+/t14?,17-,18-,20-/m1/s1
|
|
| InChIKey |
XUNUQGSQIUZPQY-HNSUKSIKSA-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: | 366.5 | ALogp: | 4.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 26 | QED Weighted: | 0.226 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.792 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.526 | 20% Bioavailability (F20%): | 0.044 |
| 30% Bioavailability (F30%): | 0.144 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.798 | Plasma Protein Binding (PPB): | 91.72% |
| Volume Distribution (VD): | 0.74 | Fu: | 8.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.083 | CYP1A2-substrate: | 0.535 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.789 |
| CYP2C9-inhibitor: | 0.737 | CYP2C9-substrate: | 0.903 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.225 |
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ADMET: Excretion
| Clearance (CL): | 1.285 | Half-life (T1/2): | 0.716 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.803 |
| Drug-inuced Liver Injury (DILI): | 0.588 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.126 | Maximum Recommended Daily Dose: | 0.053 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.09 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.068 |
| Respiratory Toxicity: | 0.286 |
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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 | ||
| ENC001858 |  |
0.714 | D0N3NO |  |
0.297 | ||
| ENC005670 |  |
0.566 | D0ZI4H |  |
0.284 | ||
| ENC005669 |  |
0.500 | D03JSJ |  |
0.267 | ||
| ENC005668 |  |
0.362 | D0D9NY |  |
0.267 | ||
| ENC005667 |  |
0.362 | D0I4DQ |  |
0.264 | ||
| ENC005665 |  |
0.354 | D0T9TJ |  |
0.263 | ||
| ENC005666 |  |
0.352 | D06FEA |  |
0.252 | ||
| ENC002128 |  |
0.351 | D0V0IX |  |
0.239 | ||
| ENC003308 |  |
0.314 | D09ANG |  |
0.231 | ||
| ENC004708 |  |
0.314 | D0P1RL |  |
0.226 | ||