(2S,3S,4aS,6R,7S,8S,8aR)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
PubChem CID: 163009605
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | OPZHDDBSGCGGIM-BBQXNENASA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | (2S,3S,4aS,6R,7S,8S,8aR)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 388.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S,4aS,6R,7S,8S,8aR)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.3011322444444449 |
| Inchi | InChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)26-17-16(27-15)14(22)13(21)10(5-18)25-17/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11+,13-,14+,15+,16-,17+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](O[C@H]3[C@H](O2)[C@H]([C@@H]([C@H](O3)CO)O)O)CO |
| Xlogp | -1.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H24O10 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Lihsienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phoebe Clemensii (Plant) Rel Props:Source_db:cmaup_ingredients