Delphinidin 3,7-diglucoside
PubChem CID: 44256889
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| Compound Synonyms | Delphinidin 3,7-diglucoside, LMPK12010284 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CC(CC4CCCCC4)C(C4CCCCC4)CC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OcccO)ccc6)[o+]ccc6)O[C@@H]OCCO))[C@H]CC6O))O))O)))))))cccO)ccc6)O))O)))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CC(OC4CCCCO4)CCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4S,6S)-2-(hydroxymethyl)-6-[5-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-7-yl]oxyoxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H31O17+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cc(OC4CCCCO4)ccc3cc2OC2CCCCO2)cc1 |
| Inchi Key | JVROXMCODLRLLV-XDBCTHHXSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | delphinidin-diglucoside |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Delphinidin 3,7-diglucoside |
| Exact Mass | 627.156 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 627.156 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 627.5 |
| 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 |
| Inchi | InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16?,17?,19-,20-,21+,22?,23?,24?,26-,27-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)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 Commelina Communis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279