Karakin
PubChem CID: 100274
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| Compound Synonyms | Karakin, Carakin, Karakine, Endecaphillin A, 1400-11-9, UNII-I84581BGZY, Karakin (8CI), I84581BGZY, NSC 279515, beta-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate), [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate, C08495, NSC-279515, .beta.-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate), J92.792I, .BETA.-D-GLUCOPYRANOSE 1,2,6-TRI(3-NITROPROPANOATE), beta-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate) (9CI), 1,2,6-TRIS-O-(3-NITROPROPANOYL)-.BETA.-D-GLUCOPYRANOSE, 1-O,2-O,6-O-TRIS(3-NITROPROPANOYL)-.BETA.-D-GLUCOPYRANOSE, ((2R,3S,4S,5R,6S)-3,4-DIHYDROXY-5,6-BIS(3-NITROPROPANOYLOXY)OXAN-2-YL)METHYL 3-NITROPROPANOATE, [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate, ((2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)tetrahydropyran-2-yl)methyl 3-nitropropanoate, CHEBI:6112, MEGxp0_002056, CHEMBL5277815, [3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate, AKOS040752232, HY-121226, NS00094110, b-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate), Q27107079, b-D-Glucopyranose, 1,2,6-tris(3-nitropropanoic acid), BETA-D-GLUCOPYRANOSE 1,2,6-TRI(3-NITROPROPANOATE), beta-D-Glucopyranose, 1,2,6-tris(3-nitropropanoic acid), 1,2,6-TRIS-O-(3-NITROPROPANOYL)-BETA-D-GLUCOPYRANOSE, 1-O,2-O,6-O-TRIS(3-NITROPROPANOYL)-BETA-D-GLUCOPYRANOSE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=COC[C@H]O[C@@H]OC=O)CC[N+]=O)[O-]))))))[C@@H][C@H][C@@H]6O))O))OC=O)CC[N+]=O)[O-]))))))))))))CC[N+]=O)[O-] |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H21N3O15 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | CNURKUNYCXCBEK-WMNSZERYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | karakin, karakin (1,2,6-tri-o-(3-nitropropanoyl)-beta-d-glucose) |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(=O)O[C@@H](C)OC, CO, COC(C)=O, C[N+](=O)[O-] |
| Compound Name | Karakin |
| Exact Mass | 483.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.097 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 483.34 |
| Gi Absorption | False |
| 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/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15+/m1/s1 |
| Smiles | C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Linnaei (Plant) Rel Props:Reference:ISBN:9788185042145