CID 44256722
PubChem CID: 44256722
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| Compound Synonyms | Cyanidin 3-gentiobioside, LMPK12010117 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 260.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CC[C@H]6O))O))O)))))))CC[C@@H]6O))O))O |
| 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 | 899.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,5S)-2-[[(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H31O16+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 |
| Inchi Key | SOSQBIZNYUDNPG-DRJYJPDGSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cyanidin-3-gentiobioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | CID 44256722 |
| Exact Mass | 611.161 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 611.161 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 611.5 |
| 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/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17?,18?,19-,20+,21?,22?,23?,24?,26-,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@H](C(O4)CO[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O)O)O)O)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 Dioscorea Alata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279