NPs Basic Information
|
Name |
4-Hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one
|
| Molecular Formula | C12H16O4 | |
| IUPAC Name* |
4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one
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|
| SMILES |
CCC(C)C(=O)C1=C(C(=C)C(OC1=O)C)O
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|
| InChI |
InChI=1S/C12H16O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6,8,14H,3,5H2,1-2,4H3
|
|
| InChIKey |
MBIXEABLQIFDCJ-UHFFFAOYSA-N
|
|
| Synonyms |
CR377; CHEMBL452670; CR-377
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|
| CAS | NA | |
| PubChem CID | 54704427 | |
| ChEMBL ID | CHEMBL452670 |
*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: | 224.25 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.591 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.49 | MDCK Permeability: | 0.00004060 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.817 | Plasma Protein Binding (PPB): | 63.24% |
| Volume Distribution (VD): | 0.863 | Fu: | 49.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.329 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.823 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.074 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.059 | CYP3A4-substrate: | 0.297 |
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ADMET: Excretion
| Clearance (CL): | 6.464 | Half-life (T1/2): | 0.412 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.202 |
| Drug-inuced Liver Injury (DILI): | 0.94 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.92 | Maximum Recommended Daily Dose: | 0.213 |
| Skin Sensitization: | 0.571 | Carcinogencity: | 0.379 |
| Eye Corrosion: | 0.964 | Eye Irritation: | 0.162 |
| Respiratory Toxicity: | 0.977 |
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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 | ||
| ENC002803 |  |
0.361 | D0WY9N |  |
0.252 | ||
| ENC005387 |  |
0.351 | D07AHW |  |
0.241 | ||
| ENC002807 |  |
0.351 | D06WTZ |  |
0.222 | ||
| ENC005367 |  |
0.329 | D0ZK8H |  |
0.220 | ||
| ENC003749 |  |
0.324 | D0A4JK |  |
0.212 | ||
| ENC005364 |  |
0.321 | D0W0MF |  |
0.203 | ||
| ENC004961 |  |
0.299 | D0Z1WA |  |
0.195 | ||
| ENC005688 |  |
0.293 | D0P5CD |  |
0.195 | ||
| ENC002773 |  |
0.293 | D0Z8SF |  |
0.193 | ||
| ENC006097 |  |
0.293 | D07JGT |  |
0.192 | ||