Indolylglucosinolate
PubChem CID: 6537198
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| Compound Synonyms | indolylglucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate, indolylmethyl glucosinolate, indole glucosinolates, indolyl glucosinolate, indolylmethylglucosinolates, SCHEMBL363589, CHEMBL3140225, CHEBI:24796 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 6.0 |
| 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=N/OS=O)=O)O))))/Ccc[nH]cc5cccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | NC(CC1CNC2CCCCC12)SC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H20N2O9S2 |
| Scaffold Graph Node Bond Level | N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 |
| Inchi Key | DNDNWOWHUWNBCK-NMIPTCLMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | indole glucosinolates |
| Esol Class | Soluble |
| Functional Groups | C/C(=NOS(=O)(=O)O)S[C@@H](C)OC, CO, c[nH]c |
| Compound Name | Indolylglucosinolate |
| Exact Mass | 448.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.061 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.5 |
| 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 |
| Inchi | InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16+/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=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 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
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