sodium
PubChem CID: 23696393
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 351.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OS=O)=O)O.Occc[O-])ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O.[Na+] |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | sodium, 2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-5-olate, sulfuric acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H31NaO20S |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | NFRDITFSDGVRKK-VBXOIZFTSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | koprutin, quercetin-3-o-rhamnoglucoside, quercetin-3-rhamnoglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, O=S(=O)(O)O, [Na+], c=O, cO, cO[C@@H](C)OC, c[O-], coc |
| Compound Name | sodium, 2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-5-olate, sulfuric acid |
| Exact Mass | 730.103 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.103 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 730.6 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H30O16.Na.H2O4S/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9, , 1-5(2,3)4/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3, , (H2,1,2,3,4)/q, +1, /p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-, , /m0../s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)[O-])O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O.[Na+] |
| 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 Buchanania Cochinchinensis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172360818; ISBN:9788172362089; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Delonix Elata (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Geranium Robertianum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Nothapodytes Nimmoniana (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Reference:ISBN:9788171360536 - 7. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Reference:ISBN:9788172363178 - 8. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Reference:ISBN:9788185042145