[[2-(4-hydroxy-1H-indol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
PubChem CID: 656560
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| 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]cc5cO)ccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | NC(CC1CNC2CCCCC12)SC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [[2-(4-hydroxy-1H-indol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H19N2O10S2- |
| Scaffold Graph Node Bond Level | N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 |
| Inchi Key | CSMYCLLHRFFFLG-IRHMCKRBSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 4-hydroxyglucobrassicin |
| Esol Class | Soluble |
| Functional Groups | CC(=NOS(=O)(=O)[O-])S[C@@H](C)OC, CO, cO, c[nH]c |
| Compound Name | [[2-(4-hydroxy-1H-indol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
| Exact Mass | 463.048 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 463.048 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 463.5 |
| 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/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/t10-,13-,14+,15-,16+/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O)C(=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 Brassica Juncea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15161231