Keracyanin
PubChem CID: 29231
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| Compound Synonyms | Keracyanin chloride, KERACYANIN, 18719-76-1, Antirrhinin, Sambucin, Prunicyanin, Cyaninoside, Keracyanine, Keracyaninum, Keraciannai, Meralop, Cyanidin 3-rutinoside, cyanidin 3-O-rutinoside chloride, Cyanidin 3-rhamnoglucoside, Rutinosyl-3-cyanidine, Cyanidine 3-rutinoside, Anthocyanin a2, Cyanidol 3-rhamnoglucoside, Cyanidin-3-O-rutinoside chloride, Cyanidin-3-rhamnoglucoside chloride, Cyanidin 3-rhamnosylglucoside, Keracyanin (chloride), 3-O-Rutinosylcyanidin, keracianina, CCRIS 1960, Meralops, UNII-V0N2VMB4FV, V0N2VMB4FV, EINECS 242-528-6, CHEBI:16726, 7,4'-Dihydroxyflavilium Chloride, Cyanidin 3-rutinoside chloride, Cyanidin 3-O-Rutinoside (75%), 1-Benzopyrylium, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, chloride, 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-3',4',5,7-tetrahydroxyflavylium chloride, KERACYANIN (MART.), KERACYANIN [MART.], Keracyanin [INN:DCF], Keracyanine [INN-French], Keracyaninum [INN-Latin], Keraciannai [INN-Spanish], (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, chloride, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride, cyanidin-3-O-rutinoside, cyaninoside chloride, Meralop (TN), MFCD00135404, KERACYANIN [INN], Keracyanin chloride (INN), KERACYANIN [WHO-DD], SCHEMBL161440, CHEMBL592218, DTXSID00927864, Keracyanine chloride, HPLC Grade, Cyanidin 3-rutinoside (chloride), Cyanidin 3-O-rutinoside (chloride), Sambucin (chloride), Keracyanin (chloride) (Standard), cyanidin chloride 3-rhamnoglucoside, AKOS030573634, HY-105935R, OC16172, 1ST40263, 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyran osyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1- benzopyrylium, chloride, AS-76553, HY-105935, CS-0026976, NS00100421, C04491, D08097, E80656, CYANIDIN CHLORIDE 3-RHAMNOGLUCOSIDE [MI], Q3814728, Keracyanin chloride, Cyanidin-3-O-rhamnoglucoside chloride, 1-Benzopyrylium,3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-,chloride(1:1), 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)chromenylium chloride, 242-528-6, 3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-3',4',5,7-TETRAHYDROXYFLAVYLIUM CHLORIDE, 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyran osyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium, chloride |
|---|---|
| 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.[Cl-] |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| 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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| 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, chloride |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H31ClO15 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADZHXBNWNZIHIX-XYGAWYNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.796 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.055 |
| Synonyms | antirhinin, cyanidin-3-rhamnoglucoside, cyanidin-3-rutinoside, keracyanin, sambucin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, [Cl-], cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Keracyanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.135 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 631.0 |
| 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 | -1.9619434372093056 |
| Inchi | InChI=1S/C27H30O15.ClH/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), 1H/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.[Cl-] |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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