Protoanemonin
PubChem CID: 66948
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| Compound Synonyms | Protoanemonin, 5-Methylenefuran-2(5H)-one, 108-28-1, 5-methylidenefuran-2-one, 5-methylene-2(5H)-furanone, 4-Methylenebut-2-en-4-olide, 2(5H)-Furanone, 5-methylene-, Protoanemonene, cis-4-Methylenebut-2-en-4-olide, UNII-66FQZ1A5SO, 66FQZ1A5SO, ISOMYCIN, EINECS 203-567-4, PROTOANEMONIN [MI], 2,4-PENTADIEN-4-OLIDE, CHEBI:28906, DTXSID10148346, 5-METHYLENE-2,5-DIHYDROFURAN-2-ONE, MFCD00236167, 5-methylene-2-furanone, DTXCID8070837, AKOS006272494, DB-368755, CS-0034357, NS00023496, C07090, Q421294 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C1 |
| Deep Smiles | C=CC=CC=O)O5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | CC1CCC(O)O1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96DG6 |
| Iupac Name | 5-methylidenefuran-2-one |
| Prediction Hob | 1.0 |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H4O2 |
| Scaffold Graph Node Bond Level | C=C1C=CC(=O)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNYZJZKPGHQTJR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4-Methylenebut-2-en-4-olide, 5-Methylene-2(5H)-furanone, cis-4-Methylenebut-2-en-4-olide, 5-Methylene-2-furanone, protoanemonin |
| Esol Class | Very soluble |
| Functional Groups | C=C1C=CC(=O)O1 |
| Compound Name | Protoanemonin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 96.0211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 96.0211 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 96.08 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.9712269999999998 |
| Inchi | InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2 |
| Smiles | C=C1C=CC(=O)O1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Butenolides |
- 1. Outgoing r'ship
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