[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxochromen-7-yl)oxyoxan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 162998785
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxochromen-7-yl)oxyoxan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZALWQDMGCOQFHV-DDGJFGSGSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.055 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.874 |
| Compound Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-hydroxy-4-oxochromen-7-yl)oxyoxan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 470.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.216201294117648 |
| Inchi | InChI=1S/C24H22O10/c25-12-18-21(29)22(30)23(34-19(28)7-6-13-4-2-1-3-5-13)24(33-18)32-14-10-16(27)20-15(26)8-9-31-17(20)11-14/h1-11,18,21-25,27,29-30H,12H2/b7-6+/t18-,21-,22+,23-,24-/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C=COC4=C3)O)CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Source_db:cmaup_ingredients