2-Cyclopentene-1-carbonitrile, 1-(I(2)-D-glucopyranosyloxy)-4-(sulfooxy)-, (1S,4R)-
PubChem CID: 14311178
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| Compound Synonyms | DTXSID301134148, 2-Cyclopentene-1-carbonitrile, 1-(I(2)-D-glucopyranosyloxy)-4-(sulfooxy)-, (1S,4R)-, 85758-30-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 5.0 |
| 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))C=C[C@H]C5)OS=O)=O)O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S)-4-cyano-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO10S |
| Scaffold Graph Node Bond Level | C1=CC(OC2CCCCO2)CC1 |
| Inchi Key | OXUIYNFEUWRHJJ-QCMKSTAZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | tetraphyllin b sulfate |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CC=CC, CO, COS(=O)(=O)O, CO[C@@H](C)OC |
| Compound Name | 2-Cyclopentene-1-carbonitrile, 1-(I(2)-D-glucopyranosyloxy)-4-(sulfooxy)-, (1S,4R)- |
| Exact Mass | 367.057 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.057 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 367.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H17NO10S/c13-5-12(2-1-6(3-12)23-24(18,19)20)22-11-10(17)9(16)8(15)7(4-14)21-11/h1-2,6-11,14-17H,3-4H2,(H,18,19,20)/t6-,7-,8-,9+,10-,11+,12-/m1/s1 |
| Smiles | C1[C@@H](C=C[C@@]1(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OS(=O)(=O)O |
| 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 Polygonum Perfoliatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11853745