NPs Basic Information
|
Name |
muyocopronone A
|
| Molecular Formula | C25H30O7 | |
| IUPAC Name* |
[7-methyl-3-(6-methyl-2-oxocyclohex-3-en-1-yl)-6,8-dioxoisochromen-7-yl]3-hydroxy-2,4-dimethylhexanoate
|
|
| SMILES |
CCC(C)C(O)C(C)C(=O)OC1(C)C(=O)C=C2C=C(C3C(=O)C=CCC3C)OC=C2C1=O
|
|
| InChI |
InChI=1S/C25H30O7/c1-6-13(2)22(28)15(4)24(30)32-25(5)20(27)11-16-10-19(31-12-17(16)23(25)29)21-14(3)8-7-9-18(21)26/h7,9-15,21-22,28H,6,8H2,1-5H3/t13-,14+,15+,21-,22+,25-/m0/s1
|
|
| InChIKey |
RIUAIDPRAHQTSP-NQDZBUADSA-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: | 442.51 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.493 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.906 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 1 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.718 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.625 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.858 | Plasma Protein Binding (PPB): | 82.41% |
| Volume Distribution (VD): | 0.728 | Fu: | 11.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.427 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.88 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.037 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.043 |
| CYP3A4-inhibitor: | 0.422 | CYP3A4-substrate: | 0.816 |
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ADMET: Excretion
| Clearance (CL): | 1.213 | Half-life (T1/2): | 0.444 |
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ADMET: Toxicity
| hERG Blockers: | 0.075 | Human Hepatotoxicity (H-HT): | 0.841 |
| Drug-inuced Liver Injury (DILI): | 0.739 | AMES Toxicity: | 0.254 |
| Rat Oral Acute Toxicity: | 0.786 | Maximum Recommended Daily Dose: | 0.923 |
| Skin Sensitization: | 0.834 | Carcinogencity: | 0.884 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.855 |
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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 | ||
| ENC004897 |  |
0.755 | D0D4YZ |  |
0.219 | ||
| ENC002889 |  |
0.393 | D06WTZ |  |
0.203 | ||
| ENC004374 |  |
0.360 | D07DIM |  |
0.202 | ||
| ENC004373 |  |
0.346 | D0Z1WA |  |
0.202 | ||
| ENC005364 |  |
0.345 | D05AFC |  |
0.199 | ||
| ENC002774 |  |
0.321 | D0O6KE |  |
0.198 | ||
| ENC002887 |  |
0.318 | D0WV4M |  |
0.198 | ||
| ENC002888 |  |
0.318 | D0D2TN |  |
0.195 | ||
| ENC001874 |  |
0.317 | D0I5DS |  |
0.195 | ||
| ENC001841 |  |
0.317 | D05VQI |  |
0.195 | ||