Hyperguinone A
PubChem CID: 11759310
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| Compound Synonyms | HYPERGUINONE A, CHEMBL459622, CHEMBL461069, 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one, 350028-03-4 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKHGNFGXIABPML-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.814 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.161 |
| Compound Name | Hyperguinone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3525288 |
| Inchi | InChI=1S/C20H26O4/c1-7-14(21)15-16(22)13-9-10-19(4,5)24-18(13)20(6,17(15)23)11-8-12(2)3/h8-10,22H,7,11H2,1-6H3 |
| Smiles | CCC(=O)C1=C(C2=C(C(C1=O)(C)CC=C(C)C)OC(C=C2)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all