NPs Basic Information
|
Name |
enoic acid polonicin B
|
| Molecular Formula | C16H28O5 | |
| IUPAC Name* |
5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoicacid
|
|
| SMILES |
CCC(=O)CCOC(C)(C=C(C)C(O)C(C)CC)C(=O)O
|
|
| InChI |
InChI=1S/C16H28O5/c1-6-11(3)14(18)12(4)10-16(5,15(19)20)21-9-8-13(17)7-2/h10-11,14,18H,6-9H2,1-5H3,(H,19,20)/b12-10+
|
|
| InChIKey |
NLSIKSDFPRQNMY-ZRDIBKRKSA-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: | 300.39 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.604 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.789 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.489 |
| Human Intestinal Absorption (HIA): | 0.197 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.695 | Plasma Protein Binding (PPB): | 65.33% |
| Volume Distribution (VD): | 0.498 | Fu: | 28.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.674 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.803 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.571 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.33 |
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ADMET: Excretion
| Clearance (CL): | 2.153 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.324 |
| Drug-inuced Liver Injury (DILI): | 0.738 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.073 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.063 |
| Respiratory Toxicity: | 0.032 |
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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 | ||
| ENC001245 |  |
0.364 | D07SJT |  |
0.260 | ||
| ENC003234 |  |
0.324 | D02KBD |  |
0.250 | ||
| ENC003222 |  |
0.322 | D05PLH |  |
0.247 | ||
| ENC005934 |  |
0.307 | D0HD9K |  |
0.240 | ||
| ENC004593 |  |
0.298 | D0AY7K |  |
0.233 | ||
| ENC005738 |  |
0.297 | D0D9NY |  |
0.232 | ||
| ENC002713 |  |
0.293 | D03LGY |  |
0.230 | ||
| ENC002702 |  |
0.289 | D0P2IW |  |
0.226 | ||
| ENC002712 |  |
0.289 | D0ZI4H |  |
0.220 | ||
| ENC002251 |  |
0.281 | D0ZK8H |  |
0.213 | ||