[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 11328835
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| Compound Synonyms | CHEMBL1939389 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C21H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFBOUEPGAQXQJC-PEVLUNPASA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.671 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.07 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 468.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.14503910909091 |
| Inchi | InChI=1S/C21H24O12/c1-30-13-3-2-9(7-22)4-14(13)32-21-19(28)18(27)17(26)15(33-21)8-31-20(29)10-5-11(23)16(25)12(24)6-10/h2-6,15,17-19,21-28H,7-8H2,1H3/t15-,17-,18+,19-,21-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:npass_chem_all