2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-, (4S)-
PubChem CID: 44584347
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| Compound Synonyms | 113472-20-1, 2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-, (4S)-, trans-ABA alcohol, trans-abscisic alcohol, S-(+)-abscisic alcohol, trans-abscisic acid alcohol, CHEMBL458255, DTXSID301114396, AKOS040736291, (4S)-4-Hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GRJFTUSJGMRSSJ-SQGBXOFWSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | 2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-, (4S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -2.0823955999999995 |
| Inchi | InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@]1(/C=C/C(=C/CO)/C)O)(C)C |
| Xlogp | 1.4 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C15H22O3 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pterocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gnaphalium Gaudichaudianum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sanguinaria Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients