Hyperguinone B
PubChem CID: 10337575
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| Compound Synonyms | HYPERGUINONE B, 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one, CHEMBL459406, CHEMBL459417, 350028-04-5 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRGGCBUAOOSPAD-UHFFFAOYSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.58 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.839 |
| Compound Name | Hyperguinone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7985962 |
| Inchi | InChI=1S/C21H28O4/c1-12(2)8-11-21(7)18(24)15(16(22)13(3)4)17(23)14-9-10-20(5,6)25-19(14)21/h8-10,13,23H,11H2,1-7H3 |
| Smiles | CC(C)C(=O)C1=C(C2=C(C(C1=O)(C)CC=C(C)C)OC(C=C2)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients