(2S,3R,4R,5S,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 46887086
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| Compound Synonyms | CHEMBL1094465 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| 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-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C19H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHYFHJSMULXPSX-REEGTYNVSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.444 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.527 |
| Compound Name | (2S,3R,4R,5S,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-1,3-benzodioxol-5-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9847548000000015 |
| Inchi | InChI=1S/C19H26O13/c1-6-12(21)14(23)16(25)18(30-6)27-4-11-13(22)15(24)17(26)19(32-11)31-8-3-10-9(2-7(8)20)28-5-29-10/h2-3,6,11-26H,4-5H2,1H3/t6-,11+,12-,13+,14+,15-,16-,17+,18+,19+/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=CC4=C(C=C3O)OCO4)O)O)O)O)O)O |
| Nring | 4.0 |
| 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