10-Angeloylbutylphthalide
PubChem CID: 11572826
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| Compound Synonyms | 10-angeloylbutylphthalide, CHEMBL500589, SCHEMBL11987222, 4-(3-oxo-1H-2-benzofuran-1-yl)butan-2-yl (Z)-2-methylbut-2-enoate, 879496-42-1 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P34969 |
| Iupac Name | 4-(3-oxo-1H-2-benzofuran-1-yl)butan-2-yl (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSAGVPHDQLARCV-WCIBSUBMSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.683 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.372 |
| Compound Name | 10-Angeloylbutylphthalide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.484355171428572 |
| Inchi | InChI=1S/C17H20O4/c1-4-11(2)16(18)20-12(3)9-10-15-13-7-5-6-8-14(13)17(19)21-15/h4-8,12,15H,9-10H2,1-3H3/b11-4- |
| Smiles | C/C=C(/C)\C(=O)OC(C)CCC1C2=CC=CC=C2C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all