NPs Basic Information
|
Name |
Phomaligol A1
|
| Molecular Formula | C14H20O6 | |
| IUPAC Name* |
[(1R,5S)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] 2-methylbutanoate
|
|
| SMILES |
CCC(C)C(=O)O[C@@]1(C(=O)C=C([C@](C1=O)(C)O)OC)C
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|
| InChI |
InChI=1S/C14H20O6/c1-6-8(2)11(16)20-14(4)9(15)7-10(19-5)13(3,18)12(14)17/h7-8,18H,6H2,1-5H3/t8?,13-,14+/m0/s1
|
|
| InChIKey |
DWJRXSZPSOQYDZ-AZGGKPGBSA-N
|
|
| Synonyms |
Phomaligol A1
|
|
| CAS | NA | |
| PubChem CID | 15265875 | |
| 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: | 284.3 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.796 | MDCK Permeability: | 0.00005000 |
| Pgp-inhibitor: | 0.805 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.488 |
| 30% Bioavailability (F30%): | 0.72 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.909 | Plasma Protein Binding (PPB): | 48.07% |
| Volume Distribution (VD): | 0.641 | Fu: | 63.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.858 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.034 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.036 |
| CYP3A4-inhibitor: | 0.134 | CYP3A4-substrate: | 0.927 |
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ADMET: Excretion
| Clearance (CL): | 4.975 | Half-life (T1/2): | 0.663 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.234 |
| Drug-inuced Liver Injury (DILI): | 0.883 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.235 |
| Skin Sensitization: | 0.283 | Carcinogencity: | 0.25 |
| Eye Corrosion: | 0.882 | Eye Irritation: | 0.628 |
| Respiratory Toxicity: | 0.651 |
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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 | ||
| ENC002328 |  |
1.000 | D0WY9N |  |
0.241 | ||
| ENC004961 |  |
0.470 | D0A4JK |  |
0.233 | ||
| ENC004963 |  |
0.411 | D06TQZ |  |
0.222 | ||
| ENC004962 |  |
0.387 | D0I5DS |  |
0.216 | ||
| ENC002889 |  |
0.350 | D0X4RS |  |
0.215 | ||
| ENC003749 |  |
0.350 | D0I5HV |  |
0.214 | ||
| ENC004374 |  |
0.333 | D06WTZ |  |
0.213 | ||
| ENC002773 |  |
0.321 | D0C1SF |  |
0.208 | ||
| ENC005217 |  |
0.319 | D0IX6I |  |
0.208 | ||
| ENC002775 |  |
0.307 | D0IL7L |  |
0.208 | ||