Aspidinin
PubChem CID: 633694
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| Compound Synonyms | Aspidinin, Phloropyrone, Phloropyron, 19489-48-6, CL8T8RDE3R, UNII-CL8T8RDE3R, 3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione, 2H-Pyran-2,4(3H)-dione, 3-((2,4-dihydroxy-3,3-dimethyl-6-oxo-5-(1-oxobutyl)-1,4-cyclohexadien-1-yl)methyl)-6-propyl-, 3-((2,4-Dihydroxy-3,3-dimethyl-6-oxo-5-(1-oxobutyl)-1,4-cyclohexadien-1-yl)methyl)-6-propyl-2H-pyran-2,4(3H)-dione, Phloropyron BB, GVEPKJZIWQDMGC-UHFFFAOYSA-N, NS00094534, 3-[(5-Butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl]-6-propyl-2H-pyran-2,4(3H)-dione # |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MCZBLHFHWQZZGB-UHFFFAOYSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -2.222 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.415 |
| Compound Name | Aspidinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.487078400000001 |
| Inchi | InChI=1S/C21H26O7/c1-5-7-11-9-15(23)12(20(27)28-11)10-13-17(24)16(14(22)8-6-2)19(26)21(3,4)18(13)25/h9,12,24-25H,5-8,10H2,1-4H3 |
| Smiles | CCCC1=CC(=O)C(C(=O)O1)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all