Natural Product: NPC169098| Natural Product ID: | NPC169098 |
| Common Name: | Itaconate |
| IUPAC Name: | 2-methylidenebutanedioic acid |
| Synonyms: | 2-Methylene-Succinic Acid; 2-Methylenesuccinic Acid; Itaconate |
| Molecular Formula: | C5H6O4 |
| Standard InCHIKey: | LVHBHZANLOWSRM-UHFFFAOYSA-N |
| Standard InCHI: | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) |
| Canonical SMILES: | OC(=O)CC(=C)C(=O)O |
| First Find Year: | |
| Max Developmental Stage: | |
| Synthetic Gene Cluster: | BGC0001286 ; |
Species Source Biological Activity Similar Natural Products in NPASSSimilarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
● The left chart: Distribution of similarity level between NPC169098 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).
Similar Clinical/Approved DrugsSimilarity level is defined by Tanimoto coefficient (Tc) between two molecules.
● The left chart: Distribution of similarity level between NPC169098 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
| PubChem CID | 811 |
| ChEMBL | CHEMBL359159 |
| ZINC |
| Molecular Weight: | 130.03 |
| ALogP: | 0.0671 |
| MLogP: | 1.57 |
| XLogP: | -0.406 |
| # Rotatable Bonds: | 5 |
| Polar Surface Area: | 74.6 |
| # H-Bond Aceptor: | 4 |
| # H-Bond Donor: | 2 |
| # Rings: | 0 |
| # Heavy Atoms: | 9 |