(1R,2S,3S)-2,3-dihydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentane-1-carbonitrile
PubChem CID: 636565
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC2)CC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OC[C@H]O[C@H]O[C@@]C#N))CC[C@@H][C@@H]5O))O))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3S)-2,3-dihydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentane-1-carbonitrile |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H19NO8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCC2)OC1 |
| Inchi Key | GVFAYMLCFVOLFT-VVKLXUGQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | passiguatemalin |
| Esol Class | Highly soluble |
| Functional Groups | CC#N, CO, CO[C@H](C)OC |
| Compound Name | (1R,2S,3S)-2,3-dihydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentane-1-carbonitrile |
| Exact Mass | 305.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 305.28 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H19NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h5-11,14-19H,1-3H2/t5-,6+,7-,8-,9+,10-,11+,12+/m0/s1 |
| Smiles | C1C[C@]([C@H]([C@H]1O)O)(C#N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates, 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 Polygonum Perfoliatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11853745