Neolinustatin
PubChem CID: 119533
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| Compound Synonyms | Neolinustatin, 72229-42-6, (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile, (2R)-2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylbutanenitrile, Butanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-, (R)-, (R)-2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile, [(2R)-2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylbutyronitrile)], (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-butanenitrile, AC1L3OZH, ((2R)-2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylbutyronitrile)), (2R)-2-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-butanenitrile, CHEBI:7506, DTXSID90992960, AKOS040734463, FS-7313, DA-66026, HY-151245, CS-0610758, NS00094437, C08336, G66311, Q27107514, (R)-2-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)butanenitrile |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@@]C#N))CC))C)))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H29NO11 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOSYVGNDRYBQCQ-BARGLTKPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -0.933 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.808 |
| Synonyms | neolinustatin |
| Esol Class | Highly soluble |
| Functional Groups | CC#N, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Neolinustatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 423.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | 0.06952699999999973 |
| Inchi | InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1 |
| Smiles | CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O |
| Nring | 2.0 |
| 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 Linum Album (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Linum Catharticum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Linum Crispum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Linum Perenne (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all