Lupulone A
PubChem CID: 11223675
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| Compound Synonyms | Lupulone A, CHEMBL480268, 7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one, 842121-73-7 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C26H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOAGFYGUGHOSMR-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.918 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.746 |
| Compound Name | Lupulone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.766334000000001 |
| Inchi | InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3 |
| Smiles | CC(C)CC(=O)C1=C(C(=C2C(C1=O)(C=CC(O2)(C)C)CC=C(C)C)CC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all