(2S,3R,4S,5S,6R)-3-[(3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-[hydroxy(methoxy)methyl]-5-methoxy-6-phenoxyoxane-3,4,5-triol
PubChem CID: 44145386
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-3-[(3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-[hydroxy(methoxy)methyl]-5-methoxy-6-phenoxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C28H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOKFTZNLURGDGR-HKAPORTGSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.742 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.724 |
| Compound Name | (2S,3R,4S,5S,6R)-3-[(3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-[hydroxy(methoxy)methyl]-5-methoxy-6-phenoxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 580.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2574999658536603 |
| Inchi | InChI=1S/C28H36O13/c1-34-18-10-14(11-19(35-2)20(18)29)21-16-12-39-22(17(16)13-38-21)27(32)23(24(30)36-3)41-26(28(33,37-4)25(27)31)40-15-8-6-5-7-9-15/h5-11,16-17,21-26,29-33H,12-13H2,1-4H3/t16-,17-,21?,22?,23+,24?,25-,26-,27+,28-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2[C@H]3COC([C@H]3CO2)[C@]4([C@H](O[C@@H]([C@@]([C@H]4O)(O)OC)OC5=CC=CC=C5)C(O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Dracunculifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Moniliforme (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phlogacanthus Curviflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Saussurea Medusa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients