Delphinidin 3,5,3'-triglucoside
PubChem CID: 23724707
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| Compound Synonyms | Delphinidin 3,5,3'-triglucoside, delphinidin 3,3',5-tri-O-glucoside, CHEBI:55456, Q27124307, (2S,3R,4S,5S,6R)-2-[2,3-dihydroxy-5-[7-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromenylium-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(C3CC4CCCC(CC5CCCCC5)C4CC3CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]Occcccccc6[o+]c%10cccO)ccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(C3OC4CCCC(OC5CCCCO5)C4CC3OC3CCCCO3)C2)OC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2,3-dihydroxy-5-[7-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromenylium-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H41O22+ |
| Scaffold Graph Node Bond Level | c1cc(OC2CCCCO2)cc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)c1 |
| Inchi Key | YDAVXGXZAIUFTB-KCRRSQHJSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | delphinidin-triglycoside |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Delphinidin 3,5,3'-triglucoside |
| Exact Mass | 789.209 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 789.209 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 789.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=C4C(=CC(=CC4=[O+]3)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| 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 Viola Tricolor (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279