Niaziminin A
PubChem CID: 44559760
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| Compound Synonyms | niaziminin A, niaziminin B, ((2S,3R,4S,5R,6S)-6-(4-(((2-ethoxy-2-sulfanylideneethylidene)amino)methyl)phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl) acetate, [(2S,3R,4S,5R,6S)-6-[4-[[(2-ethoxy-2-sulfanylideneethylidene)amino]methyl]phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate, CHEMBL409159, CHEMBL471682 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | CCOC=S)/C=N/Ccccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OC=O)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[4-[[(2-ethoxy-2-sulfanylideneethylidene)amino]methyl]phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H25NO7S |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | DRPKGNAZZMOSQF-BXOSFRQCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | niaziminin b |
| Esol Class | Soluble |
| Functional Groups | C/N=C/C(=S)OC, CC(=O)OC, CO, cO[C@@H](C)OC |
| Compound Name | Niaziminin A |
| Exact Mass | 411.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.135 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 411.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H25NO7S/c1-4-24-15(28)10-20-9-13-5-7-14(8-6-13)27-19-17(23)16(22)18(11(2)25-19)26-12(3)21/h5-8,10-11,16-19,22-23H,4,9H2,1-3H3/t11-,16-,17+,18-,19-/m0/s1 |
| Smiles | CCOC(=S)C=NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788172363130; ISBN:9788185042145