1-Methoxy-3-indolylmethyl glucosinolate
PubChem CID: 9576416
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| Compound Synonyms | Neoglucobrassicin, MIMG, 5187-84-8, 1-Methoxy-3-indolylmethyl glucosinolate, 1-Methoxy-3-indolylmethylglucosinolate, 1-methoxyindol-3-ylmethylglucosinolate, 1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose, beta-D-Glucopyranose, 1-thio-, 1-(1-methoxy-N-(sulfooxy)-1H-indole-3-ethanimidate), [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate, 5187-84-8(Free acid), CHEBI:27506, AKOS040762104, 1ST157701K, 1-Methoxy-3-indolylmethylglucosinolate potassium salt, (((2-(1-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 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CCC2CCCCC21 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | OC[C@H]O[C@@H]S/C=NOS=O)=O)O))))/Cccncc5cccc6))))))OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | NC(CC1CNC2CCCCC12)SC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;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-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H22N2O10S2 |
| Scaffold Graph Node Bond Level | N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKKMITFKYRCCOL-JMZFCNQTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.136 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.553 |
| Synonyms | 1-methoxy-3-indolylmethyl-glucosinolate (neoglucobrassicin), neoglucobrassicin |
| Esol Class | Soluble |
| Functional Groups | C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, CO, cn(c)OC |
| Compound Name | 1-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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.66364490967742 |
| Inchi | InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1 |
| Smiles | CON1C=C(C2=CC=CC=C21)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 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042114; ISBN:9788190115162 - 3. Outgoing r'ship
FOUND_INto/from Cleome Gynandra (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all