5-Hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olate
PubChem CID: 25202387
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| Compound Synonyms | 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olate, lupulone(1-), 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-, CHEBI:134343, 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C26H37O4- |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSDULPZJLTZEFD-UHFFFAOYSA-M |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.225 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.694 |
| Compound Name | 5-Hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.269 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 413.269 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 413.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.050083600000002 |
| Inchi | InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1 |
| Smiles | CC(C)CC(=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 Anabasis Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Luteus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients