Cappariloside B
PubChem CID: 11972305
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| Compound Synonyms | Cappariloside B, CHEBI:186372, DTXSID601143269, 229483-42-5, 4-[(6-O-I(2)-D-Glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-1H-indole-3-acetonitrile, 2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile |
|---|---|
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C22H28N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWQNATCXFBWYHU-KWOKUELKSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -1.694 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.933 |
| Compound Name | Cappariloside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.169 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0083935142857152 |
| Inchi | InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=CN2)CC#N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients