NPs Basic Information
|
Name |
Cladodionen
|
| Molecular Formula | C13H15NO3 | |
| IUPAC Name* |
3-(2-methyl-2,3-dihydropyran-6-ylidene)-5-propan-2-ylidenepyrrolidine-2,4-dione
|
|
| SMILES |
CC1CC=CC(=C2C(=O)C(=C(C)C)NC2=O)O1
|
|
| InChI |
InChI=1S/C13H15NO3/c1-7(2)11-12(15)10(13(16)14-11)9-6-4-5-8(3)17-9/h4,6,8H,5H2,1-3H3,(H,14,16)
|
|
| InChIKey |
SICSPZGTMAHWBZ-UHFFFAOYSA-N
|
|
| Synonyms |
Cladodionen; CHEMBL4754298
|
|
| CAS | NA | |
| PubChem CID | 139590582 | |
| ChEMBL ID | CHEMBL4754298 |
*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: | 233.26 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.515 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.013 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.128 | Plasma Protein Binding (PPB): | 96.49% |
| Volume Distribution (VD): | 0.597 | Fu: | 3.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.732 | CYP1A2-substrate: | 0.619 |
| CYP2C19-inhibitor: | 0.097 | CYP2C19-substrate: | 0.072 |
| CYP2C9-inhibitor: | 0.232 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.525 | CYP2D6-substrate: | 0.799 |
| CYP3A4-inhibitor: | 0.21 | CYP3A4-substrate: | 0.184 |
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ADMET: Excretion
| Clearance (CL): | 3.043 | Half-life (T1/2): | 0.731 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.835 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.408 |
| Rat Oral Acute Toxicity: | 0.796 | Maximum Recommended Daily Dose: | 0.198 |
| Skin Sensitization: | 0.649 | Carcinogencity: | 0.717 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.027 |
| Respiratory Toxicity: | 0.902 |
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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 | ||
| ENC005515 |  |
0.424 | D0K7LU |  |
0.250 | ||
| ENC005514 |  |
0.424 | D0S5CH |  |
0.197 | ||
| ENC002979 |  |
0.342 | D05OQJ |  |
0.194 | ||
| ENC001946 |  |
0.293 | D0C1SF |  |
0.194 | ||
| ENC002485 |  |
0.289 | D03GET |  |
0.188 | ||
| ENC002121 |  |
0.286 | D0Q4XQ |  |
0.180 | ||
| ENC004986 |  |
0.278 | D0L7LC |  |
0.180 | ||
| ENC001305 |  |
0.261 | D00ETS |  |
0.179 | ||
| ENC005941 |  |
0.260 | D0U7GK |  |
0.179 | ||
| ENC004730 |  |
0.258 | D0Q5NX |  |
0.179 | ||