CID 441773
PubChem CID: 441773
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| Compound Synonyms | Peonidin, CHEBI:75314, peonidin cation, 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol, peonidin(1+), 3,4',5,7-tetrahydroxy-3'-methoxyflavylium, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium, SCHEMBL20017, CHEMBL1277324, DTXSID80861792, BDBM50347140, LMPK12010006, Q3072948 |
|---|---|
| Topological Polar Surface Area | 91.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Description | Isolated from grapes. Peonidin 3-[4-hydroxycinnamoyl-b-D-glucopyranoside] is found in many foods, some of which are fruits, olive, common grape, and rose hip. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Target Id | NPT870 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Molecular Formula | C16H13O6+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFDQJKDGGOEYPI-UHFFFAOYSA-O |
| Fcsp3 | 0.0625 |
| Logs | -3.498 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.009 |
| Synonyms | 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+), 3-O-[4-Hydroxycinnamoyl-(->?)-b-D-glucopyranoside], Peonidin 3-O-[4-Hydroxycinnamoyl-(->?)-b-D-glucopyranoside], 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium chloride, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium(1+), 9CI, Paeonidin, Peonidin |
| Substituent Name | 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, Anthocyanidin, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Heteroaromatic compound, Polyol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organic chloride salt, Organic salt, Organooxygen compound, Organic zwitterion, Aromatic heteropolycyclic compound |
| Compound Name | CID 441773 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.071 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 301.071 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3156806181818177 |
| Inchi | InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1 |
| Smiles | COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aframomum Amaniense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Zollingeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Balanophora Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bartramia Pomiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Beilschmiedia Anacardioides (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Cephalaria Grossheimii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Cerinthe Minor (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Craspidospermum Verticillatum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Ehretia Dicksonii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Ixeris Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Justicia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Khaya Ivorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Larix Cajanderi (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Lotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Lupinus Verbasciformis (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Melaleuca Rhaphiophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Nama Hispidum (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all - 31. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 32. Outgoing r'ship
FOUND_INto/from Periploca Graeca (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 35. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all - 36. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Senecio Renardii (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Sextonia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Triaenophora Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients - 43. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all - 44. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all - 45. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:cmaup_ingredients - 46. Outgoing r'ship
FOUND_INto/from Virola Multinervia (Plant) Rel Props:Source_db:cmaup_ingredients - 47. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all