sophoraflavanone B(1-)
PubChem CID: 25200892
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| Compound Synonyms | sophoraflavanone B(1-), sophoraflavanone B anion, CHEBI:58812, Q27126155, (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate, (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate, (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate |
|---|---|
| Topological Polar Surface Area | 89.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H19O5- |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPEPZZAVFJPLNZ-SFHVURJKSA-M |
| Fcsp3 | 0.25 |
| Logs | -3.575 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.399 |
| Compound Name | sophoraflavanone B(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.123 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 339.123 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9047754 |
| Inchi | InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/p-1/t18-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)[O-])C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Rotundata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sophora Moorcroftiana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sophora Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients