(Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium
PubChem CID: 9576780
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| Compound Synonyms | Macrozamin, C08504, 6327-93-1, (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethylimino]azanium, (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium, Macrozamin (Standard), LS-71570, CHEBI:6628, HY-N7027R, HY-N7027, MS-26316, CS-0101597 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Azo and Azoxy alkaloids |
| Deep Smiles | O[C@@H][C@@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@H][C@@H][C@H]6O))O))OC/N=[N+]/C)[O-] |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethylimino]azanium |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24N2O11 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Inchi Key | DQCANINXHQSIAW-PIPPMKSRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | macrozamin |
| Esol Class | Highly soluble |
| Functional Groups | C/[N+]([O-])=N/CO[C@@H](C)OC, CO, CO[C@@H](C)OC |
| Compound Name | (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium |
| Exact Mass | 384.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.138 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 384.34 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14-/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1 |
| Smiles | C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279