Keracyanin cation

PubChem CID: 441674

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Compound Synonyms	Cyanidin 3-O-rutinoside, Cyanidin 3-rutinoside, keracyanin cation, Keracyanin ion, 28338-59-2, Cyanidin-3-rutinoside, UNII-OR49FC491X, OR49FC491X, Cyanidin 3-O-rhamnosylglucoside, Cyanidin 3-beta-D-O-rutinoside, CHEBI:28064, Cyanidin 3-rhamnoglucoside, 1-Benzopyrylium, 3-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, 1-Benzopyrylium, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, Ceracyanin, Oleocyanin, Noctilux, Nyctalux, Sambucine, Keracyanin, INN, SCHEMBL410529, CHEMBL505251, DTXSID401313656, (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, CYANIDIN 3-.BETA.-D-O-RUTINOSIDE, FC183909, C08620, Q27103483, 1-BENZOPYRYLIUM, 3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, FLAVYLIUM, 3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-3',4',5,7-TETRAHYDROXY-, FLAVYLIUM, 3-((6-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-beta-D-GLUCOPYRANOSYL)OXY)-3',4',5,7-TETRAHYDROXY-
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	240.0
Hydrogen Bond Donor Count	10.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1
Np Classifier Class	Anthocyanidins
Deep Smiles	OcccO)ccc6)[o+]ccc6)O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O
Heavy Atom Count	42.0
Classyfire Class	Flavonoids
Description	Antirrhinin is an anthocyanin. It is the 3-rutinoside of cyanidin. It can be found in blackcurrant.
Scaffold Graph Node Level	C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1
Classyfire Subclass	Flavonoid glycosides
Isotope Atom Count	0.0
Molecular Complexity	882.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob	0.0
Class	Flavonoids
Veber Rule	False
Classyfire Superclass	Phenylpropanoids and polyketides
Superclass	Phenylpropanoids and polyketides
Subclass	Flavonoid glycosides
Gsk 4 400 Rule	False
Molecular Formula	C27H31O15+
Scaffold Graph Node Bond Level	c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1
Prediction Swissadme	0.0
Inchi Key	USNPULRDBDVJAO-FXCAAIILSA-O
Silicos It Class	Soluble
Fcsp3	0.4444444444444444
Rotatable Bond Count	6.0
Synonyms	Antirrhinin, Ceracyanin, Cyanidin 3-O-rhamnosylglucoside, Cyanidin 3-O-rutinoside, Cyanidin 3-rhamnoglucoside, Cyanidin 3-rutinoside, Cyaninoside, Keracyanin, Keracyanin, INN, Meralop, Noctilux, Nyctalux, Oleocyanin, Prunicyanin, Sambucin, Sambucine, Keracyanin, inn, Cyanidin-3-rutinoside, cyanidin 3-o-rutinoside, cyanidin-3-o-rutinoside
Substituent Name	Anthocyanidin-3-o-glycoside, Flavonoid-3-o-glycoside, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Anthocyanidin, O-glycosyl compound, Glycosyl compound, Disaccharide, 1-benzopyran, Benzopyran, Resorcinol, 1,2-diphenol, Phenol, Benzenoid, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Alcohol, Organic zwitterion, Aromatic heteropolycyclic compound
Esol Class	Very soluble
Functional Groups	CO, CO[C@@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c
Compound Name	Keracyanin cation
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	595.166
Formal Charge	1.0
Monoisotopic Mass	595.166
Hydrogen Bond Acceptor Count	14.0
Molecular Weight	595.5
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aromatic heteropolycyclic compounds
Lipinski Rule Of 5	False
Esol	-1.238390761904764
Inchi	InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
Smiles	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Taxonomy Direct Parent	Anthocyanidin-3-O-glycosides
Np Classifier Superclass	Flavonoids

1. Outgoing r'ship FOUND_IN to/from Abutilon Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
2. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
3. Outgoing r'ship FOUND_IN to/from Allium Rosenorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
4. Outgoing r'ship FOUND_IN to/from Antirrhinum Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
5. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
6. Outgoing r'ship FOUND_IN to/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
7. Outgoing r'ship FOUND_IN to/from Chaenomeles Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
8. Outgoing r'ship FOUND_IN to/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
9. Outgoing r'ship FOUND_IN to/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
10. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
11. Outgoing r'ship FOUND_IN to/from Cotinus Coggygria (Plant) Rel Props:Source_db:npass_chem_all
12. Outgoing r'ship FOUND_IN to/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
13. Outgoing r'ship FOUND_IN to/from Fagopyrum Esculentum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17284830
14. Outgoing r'ship FOUND_IN to/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
15. Outgoing r'ship FOUND_IN to/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
16. Outgoing r'ship FOUND_IN to/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
17. Outgoing r'ship FOUND_IN to/from Haloxylon Persicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
18. Outgoing r'ship FOUND_IN to/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
19. Outgoing r'ship FOUND_IN to/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
20. Outgoing r'ship FOUND_IN to/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
21. Outgoing r'ship FOUND_IN to/from Lawsonia Inermis (Plant) Rel Props:Reference:ISBN:9770972795006
22. Outgoing r'ship FOUND_IN to/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
23. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Source_db:fooddb_chem_all
24. Outgoing r'ship FOUND_IN to/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
25. Outgoing r'ship FOUND_IN to/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
26. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
27. Outgoing r'ship FOUND_IN to/from Musa Acuminata (Plant) Rel Props:Source_db:fooddb_chem_all
28. Outgoing r'ship FOUND_IN to/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
29. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
30. Outgoing r'ship FOUND_IN to/from Panopsis Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
31. Outgoing r'ship FOUND_IN to/from Passiflora Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
32. Outgoing r'ship FOUND_IN to/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
33. Outgoing r'ship FOUND_IN to/from Persicaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
34. Outgoing r'ship FOUND_IN to/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
35. Outgoing r'ship FOUND_IN to/from Prunus Avium (Plant) Rel Props:Source_db:npass_chem_all
36. Outgoing r'ship FOUND_IN to/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
37. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
38. Outgoing r'ship FOUND_IN to/from Prunus Serrulata (Plant) Rel Props:Source_db:npass_chem_all
39. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
40. Outgoing r'ship FOUND_IN to/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
41. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
42. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
43. Outgoing r'ship FOUND_IN to/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
44. Outgoing r'ship FOUND_IN to/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
45. Outgoing r'ship FOUND_IN to/from Rubus Glaucus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
46. Outgoing r'ship FOUND_IN to/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
47. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
48. Outgoing r'ship FOUND_IN to/from Syzygium Cumini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
49. Outgoing r'ship FOUND_IN to/from Vernonia Steetziana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all

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Keracyanin cation

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Phytochemical Properties

Associated Connections 49

Plant Connections 49