Cycasin
PubChem CID: 5459896
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| Compound Synonyms | Cykazine, CYCASIN, beta-D-Glucosyloxyazoxymethase, CCRIS 185, HSDB 5096, Methylazoxymethanol-beta-D-glucoside, UNII-9H51HL0E1D, BRN 0025396, 9H51HL0E1D, CYCASIN [HSDB], CYCASIN [IARC], CYCASIN [MI], (Methyl-ONN-azoxy)-methyl-beta-D-glucopyranoside, beta-D-Glucosyloxyazoxymethane, Cycas revoluta glucoside, 14901-08-7, Methylazoxymethanol glucoside, Methylazoxymethyl-b-D-glucopyranoside, 4-17-00-03009 (Beilstein Handbook Reference), beta-D-Glucopyranoside, (methyl-ONN-azoxy)methyl-, NSC-15190, CYCASIN (IARC), (Methyl-ONN-azoxy)methyl beta-D-glucopyranoside, (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium, beta-D-Glucopyranoside, ((Z)-methyl-ONN-azoxy) methyl, [(1Z)-2-Methyl-2-oxidodiazenyl]methyl beta-D-glucopyranoside, ((1Z)-2-METHYL-2-OXIDODIAZENYL)METHYL .BETA.-D-GLUCOPYRANOSIDE, (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethylimino]ammonium, Methylazoxymethanolbeta-D-glucoside, NSC 15190, DTXSID2057574, CHEBI:17074, ((1Z)-2-METHYL-2-OXIDODIAZENYL)METHYL BETA-D-GLUCOPYRANOSIDE, beta-D-Glucopyranoside, (methyl-ONN-azoxy)methyl, (1z)-1-methyl-2-(((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)diazen-1-ium-1-olate, (1z)-1-methyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)diazen-1-ium-1-olate, (Z)-methyl-oxido-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethylimino)azanium, (Z)-methyl-oxido-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethylimino)ammonium, ((Methyl-ONN-azoxy)methyl)-.beta.-D-glucopyranoside, b-D-Glucosyloxyazoxymethane, DTXCID701481, MethylazoxymethanolbetaDglucoside, MethylazoxymethylbDglucopyranoside, YHLRMABUJXBLCK-KTKRTIGZSA-N, Cycasin and methylazoxymethanol acetate, (MethylONNazoxy)methylbetaDglucopyranoside, (MethylONNazoxy)methyl betaDglucopyranoside, betaDGlucopyranoside, (methylONNazoxy)methyl, C01418, ((Methyl-ONN-azoxy)methyl)-beta-D-glucopyranoside, (2-Hydroxy-2-methyl-2beta-D-glucosyloxyazoxymethane |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Azo and Azoxy alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]OC/N=[N+]/C)[O-])))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16N2O7 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | YHLRMABUJXBLCK-LBCXAKKBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cycasin |
| Esol Class | Highly soluble |
| Functional Groups | C/[N+]([O-])=N/CO[C@@H](C)OC, CO |
| Compound Name | Cycasin |
| Exact Mass | 252.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.096 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 252.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1 |
| Smiles | C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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 Circinalis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Cycas Rumphii (Plant) Rel Props:Reference:ISBN:9788172360481