(2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10043928
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C16H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOHFXPMLJVIQRA-LRCHNLNYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.227 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.56 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 358.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8101266000000004 |
| Inchi | InChI=1S/C16H22O9/c1-23-10-6-8(3-2-4-17)5-9(19)15(10)25-16-14(22)13(21)12(20)11(7-18)24-16/h2-3,5-6,11-14,16-22H,4,7H2,1H3/b3-2+/t11-,12-,13+,14-,16+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycosmis Stenocarpa (Plant) Rel Props:Source_db:cmaup_ingredients