fagopyritol A3
PubChem CID: 10283250
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| Compound Synonyms | fagopyritol A3, CHEBI:193930, (1R,2S,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol, O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 359.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCCC(CC4CCCCC4)C3)C2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | OC[C@H]O[C@H]OC[C@H]O[C@H]OC[C@H]O[C@H]OC[C@H]O)[C@@H]O)C[C@@H][C@@H]6O))O))O))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1R,2S,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H42O21 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)CC1 |
| Inchi Key | XCUQINBMYSWRHJ-GEDKGALZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | fagopyritol a3 |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)OC |
| Compound Name | fagopyritol A3 |
| Exact Mass | 666.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 666.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13?,14+,15+,16-,17+,18-,19-,20-,21?,22+,23+,24-/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC4[C@@H]([C@H](C([C@@H]([C@@H]4O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11284502