Cappariloside A
PubChem CID: 11232900
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cappariloside A, CHEBI:142256, DTXSID201228138, 229483-41-4, 4-(I(2)-D-Glucopyranosyloxy)-1H-indole-3-acetonitrile, 2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C16H18N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVFUTZQNUQUJLW-YMILTQATSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.284 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.171 |
| Compound Name | Cappariloside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.116 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6365336 |
| Inchi | InChI=1S/C16H18N2O6/c17-5-4-8-6-18-9-2-1-3-10(12(8)9)23-16-15(22)14(21)13(20)11(7-19)24-16/h1-3,6,11,13-16,18-22H,4,7H2/t11-,13-,14+,15-,16-/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CN2)CC#N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients