(2S,3R,4S,5S,6R)-2-[5-hydroxy-2,3-dimethoxy-4-[(1S,2S,3S)-1,2,3-trihydroxy-3-phenylpropyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101026891
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[5-hydroxy-2,3-dimethoxy-4-[(1S,2S,3S)-1,2,3-trihydroxy-3-phenylpropyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C23H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCVFLBHWTKBUMD-NTOASZPYSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -1.759 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.127 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[5-hydroxy-2,3-dimethoxy-4-[(1S,2S,3S)-1,2,3-trihydroxy-3-phenylpropyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.136696485714287 |
| Inchi | InChI=1S/C23H30O12/c1-32-21-12(34-23-20(31)19(30)16(27)13(9-24)35-23)8-11(25)14(22(21)33-2)17(28)18(29)15(26)10-6-4-3-5-7-10/h3-8,13,15-20,23-31H,9H2,1-2H3/t13-,15+,16-,17+,18+,19+,20-,23-/m1/s1 |
| Smiles | COC1=C(C=C(C(=C1OC)[C@@H]([C@H]([C@H](C2=CC=CC=C2)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients