(2S,3S,4R,5S)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 9985078
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S,4R,5S)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C27H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWDZRGQRNHELQM-LWFMHHKYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.495 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.778 |
| Compound Name | (2S,3S,4R,5S)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1894449076923093 |
| Inchi | InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16+,20+,22-,25+,27+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@@H]4[C@H]([C@@H]([C@H](CO4)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Galeola Faberi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gaultheria Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients