Cyanidin 3-O-beta-D-sambubioside
PubChem CID: 6602304
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| Compound Synonyms | Cyanidin 3-O-beta-D-sambubioside, 63535-17-1, 7RKF71MYMB, Cyanidin 3-o-sambubioside ion, UNII-7RKF71MYMB, Cyanidin 3-O-sambubioside, (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, cyanidin 3-O-(2-O-xylopyranosylglycopyranoside), Cy 3-Samb, SCHEMBL4266827, CHEBI:74811, DTXSID801346479, PD161370, C20490, Q23465648, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside |
|---|---|
| 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(CC2CCCCC2CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H29O15+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPPQIOUITZSYAO-AOBOYTTNSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.119 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.989 |
| Synonyms | cyanidin-3-sambubioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Cyanidin 3-O-beta-D-sambubioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 581.151 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 581.151 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 581.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.2338990878048808 |
| Inchi | InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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