NPs Basic Information
|
Name |
Murranopyrone
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
(2S,3S)-3-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-6-one
|
|
| SMILES |
C/C=C/C=C/[C@H]1[C@H](C=CC(=O)O1)O
|
|
| InChI |
InChI=1S/C10H12O3/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h2-9,11H,1H3/b3-2+,5-4+/t8-,9-/m0/s1
|
|
| InChIKey |
OOQUCJPSNWQKFG-BIRCUSGTSA-N
|
|
| Synonyms |
Murranopyrone; Murranopyrone A; J3.632.318C
|
|
| CAS | NA | |
| PubChem CID | 132504148 | |
| 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: | 180.2 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.516 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.622 | MDCK Permeability: | 0.00002650 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.893 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.904 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.162 | Plasma Protein Binding (PPB): | 87.97% |
| Volume Distribution (VD): | 0.906 | Fu: | 17.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.904 | CYP1A2-substrate: | 0.791 |
| CYP2C19-inhibitor: | 0.52 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.516 | CYP2D6-substrate: | 0.752 |
| CYP3A4-inhibitor: | 0.206 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 14.449 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.332 |
| Drug-inuced Liver Injury (DILI): | 0.761 | AMES Toxicity: | 0.328 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.421 | Carcinogencity: | 0.802 |
| Eye Corrosion: | 0.821 | Eye Irritation: | 0.962 |
| Respiratory Toxicity: | 0.36 |
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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 | ||
| ENC001883 |  |
0.737 | D0L1WV |  |
0.181 | ||
| ENC005124 |  |
0.737 | D0Z8EX |  |
0.159 | ||
| ENC005531 |  |
0.520 | D03ZFG |  |
0.159 | ||
| ENC004110 |  |
0.393 | D0K7LU |  |
0.149 | ||
| ENC004210 |  |
0.344 | D0QQ6Q |  |
0.146 | ||
| ENC001863 |  |
0.333 | D0WE3O |  |
0.143 | ||
| ENC001864 |  |
0.333 | D06FEA |  |
0.141 | ||
| ENC005694 |  |
0.320 | D03KXY |  |
0.141 | ||
| ENC000910 |  |
0.318 | D0V0IX |  |
0.140 | ||
| ENC004111 |  |
0.318 | D03TGJ |  |
0.139 | ||