Osmaronin
PubChem CID: 11032594
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| Compound Synonyms | Osmaronin, (Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile, 160551-60-0, CHEBI:173851, DTXSID501206472, NS00094505, (2Z)-4-(I(2)-D-Glucopyranosyloxy)-3-methyl-2-butenenitrile |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OC[C@H]O[C@@H]OC/C=CC#N)))/C))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H17NO6 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | DAVUWBZDLSJMFA-GMLQCYRESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-cyano-3-beta-d-glucopyranosyloxy-2-methylpropene |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=CC#N, CO, CO[C@@H](C)OC |
| Compound Name | Osmaronin |
| Exact Mass | 259.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 259.26 |
| 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/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1 |
| Smiles | C/C(=C/C#N)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
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