Cyanidin chloride 3,5-diglucoside
PubChem CID: 164999
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| Compound Synonyms | cyanin chloride, 2611-67-8, Cyanidin-3,5-di-O-glucoside, SHISONIN A, UTH12733J3, MFCD00135655, 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-, chloride (1:1), Cyanidin-3,5-O-diglucoside chloride, Cyanidin 3,5-diglucoside (chloride), NSC-81163, CYANIDIN CHLORIDE 3,5-DIGLUCOSIDE, CYANIDOL 3,5-DIGLUCOSIDE CHLORIDE, 2-(3,4-Dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride, cyanidin-3,5-diglucoside, 3,5-BIS(GLUCOSYLOXY)-3',4',7-TRIHYDROXYFLAVYLIUM CHLORIDE, NSC 81163, Cyanidin 3,5-diglucoside, Cyaninchlorid, UNII-UTH12733J3, EINECS 220-034-1, Cyanidol 3,5-diglucoside, Cyanin chloride, HPLC Grade, CHEBI:38021, DTXSID40949000, Cyanidin 3,5-diglucoside chloride, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride, Cyanin chloride, >=90% (HPLC), AKOS030573537, MC09474, DA-52193, 1ST169117, HY-129138, CS-0103760, NS00046239, CYANIDIN CHLORIDE 3,5-DIGLUCOSIDE [MI], 3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium chloride, (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, CHLORIDE, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3,5-BIS(beta-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, CHLORIDE, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside chloride, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1-chromen-1-ylium chloride, 220-034-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 260.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H31ClO16 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDVZZZBBPRFPDG-DHJOXOLYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.655 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.258 |
| Synonyms | cyanin chloride |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Cyanidin chloride 3,5-diglucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.13 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 647.0 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.8880793090909116 |
| Inchi | InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27, /h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32), 1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-, /m1./s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O.[Cl-] |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Clitoria Ternatea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362133; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all