(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
PubChem CID: 44559130
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| Compound Synonyms | CHEMBL462805, BDBM50241785 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P23975 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT228 |
| Xlogp | -1.8 |
| Molecular Formula | C19H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBKBHCJPMCMBCZ-GDLYOHBGSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.58 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.007 |
| Compound Name | (2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9978260482758629 |
| Inchi | InChI=1S/C19H28O10/c20-6-11-14(22)15(23)13(9-26-11)29-19-17(25)18(16(24)12(7-21)28-19)27-8-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15-,16+,17-,18+,19-/m0/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)OCC3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all