CID 159287
PubChem CID: 159287
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| Compound Synonyms | Malvidin, 10463-84-0, CHEBI:6674, 3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion, BRN 1691742, 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol, Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, acid anion, 3,5,7,4'-tetrahydroxy-3',5'-dimethoxyflavylium, DTXSID30146622, Flavylium, 3,4',5,7-tetrahydroxy-3',5'-dimethoxy-, acid anion, Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, .malvidin, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium, SCHEMBL21739, CHEMBL255753, BDBM50347138, LMPK12010004, NS00003033, C08716, Q137220 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Description | Occurs free and as glycosides in a wide variety of foodstuffs especies blueberries, raspberries and red wine. Apparently present as free aglycone in Lathyrus sativus (chickling pea) Malvidin is an anthocyanidin. As a primary plant pigment, its glycosides are highly abundant in nature. It is primarily responsible for the color of red wine, Vitis vinifera being one of its sources. Malvidin is a biomarker for the consumption of blueberries . Malvidin is found in many foods, some of which are fruits, pulses, highbush blueberry, and common grape. |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P28907, n.a. |
| Iupac Name | 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT870 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H15O7+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZMACGJDUUWFCH-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.633 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 2.819 |
| Synonyms | 3,4',5,7-Tetrahydroxy-3',5'-dimethoxy-flavylium chloride, 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium chloride, 3,5,7-Trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrilium(1+), 9CI, 3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion, 3',5'-Dimethyldelphinidin, Denidin, Enidin, Malvidin, Malvidol, Malvinidin, Oenidin, Primulidin, Syringidin, Syringidin chloride, malvidin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, c[o+]c |
| Compound Name | CID 159287 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 331.082 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 331.082 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 331.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3720933333333334 |
| Inchi | InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anchusa Strigosa (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Bauhinia Variegata (Plant) Rel Props:Reference:ISBN:9788172363178 - 3. Outgoing r'ship
FOUND_INto/from Betula Ermanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Crescentia Cujete (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Erodium Cicutarium (Plant) Rel Props:Reference:ISBN:9788172360481 - 10. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9788172361150 - 11. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hamelia Patens (Plant) Rel Props:Reference:ISBN:9770972795006 - 13. Outgoing r'ship
FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Reference:ISBN:9788172362300 - 14. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Reference:ISBN:9770972795006 - 18. Outgoing r'ship
FOUND_INto/from Lotus Polyphyllos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:ISBN:9788172361150 - 21. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15080622 - 22. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 24. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all - 25. Outgoing r'ship
FOUND_INto/from Spathodea Campanulata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361792 - 26. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Thalictrum Filamentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all - 30. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all - 31. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all