5,7-Dihydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one
PubChem CID: 157010141
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Description | 2'-hydroxypseudobaptigenin is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 2'-hydroxypseudobaptigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2'-hydroxypseudobaptigenin can be found in a number of food items such as sorghum, cucurbita (gourd), rubus (blackberry, raspberry), and pineapple, which makes 2'-hydroxypseudobaptigenin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SITYJJILFBZEKU-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.901 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.771 |
| Compound Name | 5,7-Dihydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3018264086956526 |
| Inchi | InChI=1S/C16H10O7/c17-7-1-11(19)15-14(2-7)21-5-9(16(15)20)8-3-12-13(4-10(8)18)23-6-22-12/h1-5,17-19H,6H2 |
| Smiles | C1OC2=C(O1)C=C(C(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asimina Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Atraphaxis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baccharis Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Maculosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Chondrodendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cordia Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Diospyros Assimilis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Embelia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Embelia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Epilobium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Eria Anomala (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Erysimum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Erythrina Melanacantha (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Esenbeckia Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Faramea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Gymnocalycium Schickendantzii (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Haplophyllum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Helichrysum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Lemaireocereus Longispinus (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Monsonia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Onopordum Acanthium (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Pancratium Sickenbergeri (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Piper Regnellii (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Plathymenia Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Pteridium Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Simarouba Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Syzygium Polycephaloides (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Vellozia Nanuzae (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Vernonia Fagifolia (Plant) Rel Props:Source_db:cmaup_ingredients