[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,4,6-trihydroxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 145958535
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| Compound Synonyms | CHEMBL4163708 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,4,6-trihydroxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C19H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDUFXTPLWBUGNM-YLUTUWDDSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -1.986 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.142 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,4,6-trihydroxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 456.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1162072000000007 |
| Inchi | InChI=1S/C19H20O13/c20-7-3-10(23)17(11(24)4-7)32-19-16(28)15(27)14(26)12(31-19)5-30-18(29)6-1-8(21)13(25)9(22)2-6/h1-4,12,14-16,19-28H,5H2/t12-,14-,15+,16-,19+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients