(3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside
PubChem CID: 131752058
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| Compound Synonyms | (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside, Hexose + C13H19O (isomer of 1062), (6R,9S)-3-Oxo-alpha-ionol glucoside, CHEBI:169794, 159813-37-3, 3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from raspberry (Rubus idaeus) and the leaves of Dalmatian sage (Salvia officinalis). 3-Oxo-alpha-ionol 9-glucoside is found in herbs and spices, fruits, and red raspberry. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C19H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZOPSAFLRCYJCX-AATRIKPKSA-N |
| Fcsp3 | 0.7368421052631579 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (3S,7E,9R)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside, (3S,7E,9R)-9-Hydroxy-4,7-megastigmadien-3-one 9-O-b-D-glucopyranoside, (3S,7E,9R)-9-Hydroxy-4,7-megastigmadien-3-one 9-O-b-D-glucoside, 3-Oxo-alpha-ionol 9-glucoside, 3-Oxo-alpha-ionol 9-O-b-D-glucopyranoside, 3-Oxo-alpha-ionol 9-O-b-D-glucoside |
| Compound Name | (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 370.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8256404000000002 |
| Inchi | InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+ |
| Smiles | CC1=CC(=O)CC(C1/C=C/C(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients