Lotaustralin
PubChem CID: 441467
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| Compound Synonyms | Lotaustralin, 534-67-8, UNII-P588137A94, (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile, P588137A94, C08334, 2-hydroxy-2-methylbutyronitrile-beta-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSYLOXY-2-METHYLBUTYRONITRILE (R), Butanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-, (R)-, BUTANENITRILE, 2-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-METHYL-, (2R)-, (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile, (2R)-2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile, (R)-2-methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile, 2(R)-Hydroxy-2-methylbutyronitrile-beta-D-glucopyranoside, DTXSID30897501, AC1L9B81, (2R)-2-methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)butanenitrile, (2R)-2-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanenitrile, (2R)-2-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-butanenitrile, SureCN42924, 2-(beta-D-Glucopyranosyloxy)-2-methyl-(R)-Butanenitrile, SCHEMBL42924, CHEBI:6542, DTXCID601326857, ZINC04097529, AKOS040752682, ML10456, DA-55011, NS00094436, 2-(?-D-Glucopyranosyloxy)-2-methylbutyronitrile, Q905492, (R)-2-(beta-D-Glucopyranosyloxy)-2-methylbutyronitrile, (2R)-2-(beta-D-Glucopyranosyloxy)-2-methyl-butanenitrile, , 2(R)-hydroxy-2-methylbutyronitrile-beta-D- glucopyranoside, BETA-D-GLUCOPYRANOSYLOXY-2-METHYLBUTYRONITRILE (R), 2-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile, BUTANENITRILE, 2-(BETA-D-GLUCOPYRANOSYLOXY)-2-METHYL-, (2R)- |
|---|---|
| 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]O[C@@]C#N))CC))C)))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H19NO6 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEWBWVMTOYUPHH-QHAQEBJBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -0.697 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.023 |
| Synonyms | lotaustralin |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CO, CO[C@H](C)OC |
| Compound Name | Lotaustralin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 261.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 261.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.09969879999999987 |
| Inchi | InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1 |
| Smiles | CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Farnesiana (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18467457 - 3. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10636899 - 5. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788185042084