Adlupulone
PubChem CID: 9909740
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| Compound Synonyms | ADLUPULONE, 28374-71-2, 35049-54-8, O2S4D7K08Y, 31769-60-5, UNII-O2S4D7K08Y, 2,4-Cyclohexadien-1-one, 3,5-dihydroxy-4,6,6-tris(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxobutyl)-, 3,5-dihydroxy-2-(2-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one, CHEBI:136852, 4-Cyclohexene-1,3-dione, 5-hydroxy-2,2,6-tris(3-methyl-2-buten-1-yl)-4-(2-methyl-1-oxobutyl)-, 3,5-dihydroxy-2-(2-methylbutanoyl)-4,6,6-tris(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one, 3,5-Dihydroxy-4,6,6-tris(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one, SCHEMBL817774, DTXSID901318318, FA172850, XA180098, NS00094540, Q27894794 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2-(2-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C26H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXPOWGXRDUFAQW-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.651 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.88 |
| Compound Name | Adlupulone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.138233200000001 |
| Inchi | InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Reference: