Pelargonidin
PubChem CID: 440832
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| Compound Synonyms | Pelargonidin, Pelargonidol, 7690-51-9, CHEBI:25863, 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, CHEMBL591036, 3,4',5,7-Tetrahydroxyflavylium, SCHEMBL20592, CHEMBL1197905, DTXSID40861793, XVFMGWDSJLBXDZ-UHFFFAOYSA-O, 3,4',5,7-tetrahydroxy-Flavylium, BDBM50121994, BDBM50326998, LMPK12010003, NS00004445, C05904, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium, Q2522451 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | Occcccc6))c[o+]cccO)ccc6cc%10O))))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Flavonoids |
| Description | Anthocyanin pigment present in many plants, flowers and fruits, e.g. cherries, raspberries, radishes, orchids, brassicas, Petunia subspecies Glycosides also widely distributed. Pelargonidin is found in many foods, some of which are almond, radish (variety), garden tomato, and tarragon. |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Hydroxyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9, P28907, n.a., P53355 |
| Iupac Name | 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT870, NPT1721 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxyflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H11O5+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVFMGWDSJLBXDZ-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.367 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 3.1 |
| Synonyms | 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-, 3,4',5,7-Tetrahydroxy-flavylium, 3,4',5,7-Tetrahydroxyflavylium, 3,4',5,7-Tetrahydroxyflavylium chloride, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium(1+), 9CI, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium, Pelargonidin, Pelargonidin chloride, Pelargonidol, Pelargonidol chloride, 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium, Pelargonidine, Pelarogonidin, pelargonidin |
| Substituent Name | 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, Anthocyanidin, 1-benzopyran, Benzopyran, Resorcinol, Phenol, Benzenoid, Monocyclic benzene moiety, Heteroaromatic compound, Polyol, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organic chloride salt, Organic salt, Organooxygen compound, Organic zwitterion, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cO, c[o+]c |
| Compound Name | Pelargonidin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 271.061 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 271.061 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 271.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2682376 |
| Inchi | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1 |
| Smiles | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-hydroxyflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Anchusa Strigosa (Plant) Rel Props:Reference:ISBN:9788172362089 - 4. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Aucuba Japonica (Plant) Rel Props:Reference:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20073469 - 7. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 10. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Clerodendron Fragrans (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Colocasia Esculenta (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Reference:ISBN:9788172360818 - 15. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Reference:ISBN:9788172360818 - 16. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:ISBN:9788172362300 - 17. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Fritillaria Siechuanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Hibiscus Surattensis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375 - 23. Outgoing r'ship
FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Reference:ISBN:9788172362300 - 24. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8987912 - 27. Outgoing r'ship
FOUND_INto/from Lathyrus Odoratus (Plant) Rel Props:Reference:ISBN:9770972795006 - 28. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:ISBN:9770972795006 - 29. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Reference:ISBN:9788172360818 - 30. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18412362 - 32. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20600520 - 36. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Symplocos Cochinchinensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 41. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Waltheria Indica (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093; ISBN:9789327275590 - 44. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all - 45. Outgoing r'ship
FOUND_INto/from Zinnia Elegans (Plant) Rel Props:Reference:ISBN:9788185042145