(2S,3R,4S,5R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 6325587
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| 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 | (2S,3R,4S,5R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C22H23O11+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWAAFZOEMBEAAF-OEUULTMXSA-O |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.694 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.884 |
| Compound Name | (2S,3R,4S,5R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 463.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 463.124 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 463.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8284608787878796 |
| Inchi | InChI=1S/C22H22O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27)/p+1/t13-,18+,20-,22+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients