4-(1-Oxo-4-methylpentyl)-3,5,6-trihydroxy-2,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadien-1-one
PubChem CID: 90473758
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| Compound Synonyms | 59122-94-0, 4-(1-Oxo-4-methylpentyl)-3,5,6-trihydroxy-2,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadien-1-one, Prehumulone/Adprehumulone, DTXSID201318224, XP180095, DB-324717, 147714-63-4 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OIXWZZRPUMLSMY-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.953 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.646 |
| Compound Name | 4-(1-Oxo-4-methylpentyl)-3,5,6-trihydroxy-2,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5001566 |
| Inchi | InChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,24-25,27H,8-10,12H2,1-6H3 |
| Smiles | CC(C)CCC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)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