delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine
PubChem CID: 25201902
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| Compound Synonyms | delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine, delphinidin-3,5-diglucoside, CHEBI:77838, delphinidin 3,5-di-O-beta-D-glucoside, delphinidin 3,5-bis-O-beta-D-glucoside, Q27147446, 3,5-bis(beta-D-glucopyranosyloxy)-2-(3,4,5-trihydroxyphenyl)chromenium-7-olate, 3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-(3,4,5-trihydroxyphenyl)chromen-7-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCCCC2)C2CC(CC3CCCCC3)C(C3CCCCC3)CC2C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]Occc=O)cc-c6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))co6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(OC2CCCCO2)C2CC(OC3CCCCO3)C(C3CCCCC3)OC2C1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-(3,4,5-trihydroxyphenyl)chromen-7-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O17 |
| Scaffold Graph Node Bond Level | O=c1cc2oc(-c3ccccc3)c(OC3CCCCO3)cc-2c(OC2CCCCO2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQMDJECDLYTUCE-LCENJUANSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.113 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.61 |
| Synonyms | delphinidin 3,5-diglucoside, delphinidin-3,5-diglucoside, delphinidin-3-5,diglucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 626.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.565914909090912 |
| Inchi | InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,31-39H,6-7H2/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| 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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