4-Methoxy-3-indolylmethyl glucosinolate
PubChem CID: 9576738
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| Compound Synonyms | 4-Methoxyglucobrassicin, 4-Moimg, 83327-21-3, 4-methoxyindol-3-ylmethylglucosinolate, 4-Methoxy-3-indolylmethyl glucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate, beta-D-Glucopyranose, 1-thio-, 1-(4-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate), ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate, 4-methoxy-3-indolylmethylglucosinolate, CHEBI:1890, SCHEMBL2289935, HY-N8672, AKOS040761146, 4-methoxyindol-3-ylmethyl glucosinolate, CS-0148890, 1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose, (((2-(4-Methoxy-1H-indol-3-yl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)ethylidene)amino)oxy)sulfonic acid |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C17H22N2O10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIAGSABLXRZUSE-KYKLFQSUSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.06 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.621 |
| Compound Name | 4-Methoxy-3-indolylmethyl glucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.072 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.41794490967742 |
| Inchi | InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1 |
| Smiles | COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all