1-[5-acetyl-2-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-3-methylbutan-1-one
PubChem CID: 5318238
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| Compound Synonyms | Hydroxyisopiloselloidone, CHEBI:229141, 1-[5-acetyl-2-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-3-methylbutan-1-one |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-acetyl-2-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-3-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWVHOWFSWUREIY-VOTSOKGWSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.006 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.463 |
| Compound Name | 1-[5-acetyl-2-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.486011381818182 |
| Inchi | InChI=1S/C18H24O4/c1-11(2)8-16(20)15-10-14(12(3)19)9-13(17(15)21)6-7-18(4,5)22/h6-7,9-11,21-22H,8H2,1-5H3/b7-6+ |
| Smiles | CC(C)CC(=O)C1=CC(=CC(=C1O)/C=C/C(C)(C)O)C(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Triloba (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients