Passisuberosin
PubChem CID: 184130
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| Compound Synonyms | 109852-93-9, Passisuberosin, DTXSID90911378, 2-(Hexopyranosyloxy)-4-hydroxy-6-oxabicyclo[3.1.0]hexane-2-carbonitrile, 6-Oxabicyclo(3.1.0)hexane-2-carbonitrile, 2-(beta-D-glucopyranosyloxy)-4-hydroxy- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CC23)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]OCC#N))CCCC5O3)))O)))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC3OC23)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.1.0]hexane-2-carbonitrile |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC3OC23)OC1 |
| Inchi Key | CDFHUZRDGPRGDK-LOUUASQKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | passisuberosin |
| Esol Class | Highly soluble |
| Functional Groups | CC#N, CC1OC1C, CO, CO[C@@H](C)OC |
| Compound Name | Passisuberosin |
| Exact Mass | 303.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 303.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H17NO8/c13-3-12(1-4(15)9-10(12)20-9)21-11-8(18)7(17)6(16)5(2-14)19-11/h4-11,14-18H,1-2H2/t4?,5-,6-,7+,8-,9?,10?,11+,12?/m1/s1 |
| Smiles | C1C(C2C(C1(C#N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O2)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Suberosa (Plant) Rel Props:Reference:ISBN:9788185042138