Deoxyerythrostominone
PubChem CID: 101036748
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| Compound Synonyms | Deoxyerythrostominone, CHEBI:194115, Q27896871 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-5,10-dihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-6,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GSFZJZIJMJCRDN-MRVPVSSYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.942 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.109 |
| Compound Name | Deoxyerythrostominone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2166096 |
| Inchi | InChI=1S/C17H16O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6,8,20,22H,3-5H2,1-2H3/t8-/m1/s1 |
| Smiles | CC(=O)C[C@H]1CCC2=C(C3=C(C(=C2O1)O)C(=O)C(=CC3=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients