Chrysanthemin
PubChem CID: 12303221
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Asterin, Cyanidin 3-O-glucoside chloride, Cyanidin 3-O-glucoside, cyanidin-3-o-glucoside chloride, Kuromanin chloride, Chrysanthemin, cyanidin-3-O-glucoside, 2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium chloride, Chrysontemin, Cyanidin 3-O-glucoside chloride, SCHEMBL440823, HMS3886H22, CCG-269583, (3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)chromenylium chloride, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-{[(3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1??-CHROMEN-1-YLIUM CHLORIDE |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Prediction Hob | 0.0 |
| Molecular Formula | C21H21ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTMNONATNXDQJF-NAQCLLOPSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.782 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.377 |
| Compound Name | Chrysanthemin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.077 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3045020787878787 |
| Inchi | InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8, /h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26), 1H/t16-,17-,18+,19-,21?, /m1./s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O.[Cl-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients