(2S,3R,4R,5S,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 46887120
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| Compound Synonyms | CHEMBL1094471 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4R,5S,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C20H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQANFGSTRGXSMB-WQHDPQMRSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.324 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.49 |
| Compound Name | (2S,3R,4R,5S,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0299168545454556 |
| Inchi | InChI=1S/C20H30O13/c1-7-12(22)14(24)16(26)19(31-7)30-6-11-13(23)15(25)17(27)20(33-11)32-8-4-9(21)18(29-3)10(5-8)28-2/h4-5,7,11-17,19-27H,6H2,1-3H3/t7-,11+,12-,13+,14+,15-,16-,17+,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)OC)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all