Methyl 2-[(6-o-pentopyranosylhexopyranosyl)oxy]benzoate
PubChem CID: 10278
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| Compound Synonyms | SCHEMBL7040744, methyl 2-[(6-o-pentopyranosylhexopyranosyl)oxy]benzoate, DTXSID40871690 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Deep Smiles | COC=O)cccccc6OCOCCOCOCCCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H26O12 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 |
| Inchi Key | VHUNCYDAXJGCLO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | gaultherin, monotropitoside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC, cC(=O)OC, cOC(C)OC |
| Compound Name | Methyl 2-[(6-o-pentopyranosylhexopyranosyl)oxy]benzoate |
| Exact Mass | 446.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3 |
| Smiles | COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Viola Tricolor (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279