2-Methoxy-4-(2-propen-1-yl)phenyl I(2)-D-glucopyranoside 6-(3,4,5-trihydroxybenzoate)
PubChem CID: 44583693
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| Compound Synonyms | CHEMBL495649, DTXSID901131647, 152041-15-1, 2-Methoxy-4-(2-propen-1-yl)phenyl I(2)-D-glucopyranoside 6-(3,4,5-trihydroxybenzoate) |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| 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-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C23H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXIGGCCKAQLWPD-OXUVVOBNSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.216 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.906 |
| Compound Name | 2-Methoxy-4-(2-propen-1-yl)phenyl I(2)-D-glucopyranoside 6-(3,4,5-trihydroxybenzoate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.368166470588236 |
| Inchi | InChI=1S/C23H26O11/c1-3-4-11-5-6-15(16(7-11)31-2)33-23-21(29)20(28)19(27)17(34-23)10-32-22(30)12-8-13(24)18(26)14(25)9-12/h3,5-9,17,19-21,23-29H,1,4,10H2,2H3/t17-,19-,20+,21-,23-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CC=C)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 Artemisia Afra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Epipactis Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rumex Obtusifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all