(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21603999
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6ccc[o+]6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H21O9+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3c(OC4CCCCO4)cccc3[o+]2)cc1 |
| Inchi Key | SRKBASTXQAAMHZ-YMQHIKHWSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pelargonidin-5-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 417.119 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 417.119 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 417.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-16-8-12(24)7-15-13(16)5-6-14(28-15)10-1-3-11(23)4-2-10/h1-8,17-22,25-27H,9H2,(H-,23,24)/p+1/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=[O+]C3=C(C=C2)C(=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Litsea Glutinosa (Plant) Rel Props:Reference:ISBN:9788172363130