[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
PubChem CID: 656563
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Methoxyglucobrassicin, 83327-21-3, C08423, 4-Methoxy-3-indolylmethyl glucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate, AC1LCV7G, DTXSID901003296, NS00094487, Q27105519, (4-Methoxy-3-indolylmethyl)glucosinolate, 4-Methoxy Indole-3-methyl Glucosinolate, , [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| 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]SC=NOS=O)=O)O))))Ccc[nH]cc5cOC))ccc6))))))))))))[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 | 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] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H22N2O10S2 |
| Scaffold Graph Node Bond Level | N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 |
| Inchi Key | IIAGSABLXRZUSE-UFRBAHOGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 4-methoxyglucobrassicin |
| Esol Class | Soluble |
| Functional Groups | CC(=NOS(=O)(=O)O)S[C@@H](C)OC, CO, cOC, c[nH]c |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| 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 | False |
| 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)/t11-,14-,15+,16-,17+/m1/s1 |
| Smiles | COC1=CC=CC2=C1C(=CN2)CC(=NOS(=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 | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Sepiaria (Plant) Rel Props:Reference:Standardization of Single Drugs of Unani Medicine Part - V - 2. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788190115162; The Unani Pharmacopoeia of India Part-1 Volume-5 - 3. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Reference:ISBN:9788172363130