Sesaminol glucoside
PubChem CID: 72577875
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| Compound Synonyms | Sesaminol glucoside, CHEBI:178183, 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCCC3CC2C2CCC3C(C4CCC5CCCC5C4)CCC32)CC1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | OCCOCOcccOCOc5cc9COCCC5COC5cccccc6)OCO5))))))))))))))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Lignan glycosides |
| Description | Constituent of sesame seed. Sesaminol glucoside is found in cereals and cereal products. |
| Scaffold Graph Node Level | C1CCC(OC2CC3OCOC3CC2C2OCC3C2COC3C2CCC3OCOC3C2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Lignan glycosides |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.5 |
| Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O12 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1C1OCC3C(c4cc5c(cc4OC4CCCCO4)OCO5)OCC13)OCO2 |
| Inchi Key | HVDZWQPYIXKSCL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Justisolin glucoside, Justisolin O-b-D-glucopyranoside, Sesaminol glucoside, sesaminol glucosides |
| Substituent Name | Lignan glycoside, Furofuran lignan skeleton, Furanoid lignan, O-glycosyl compound, Glycosyl compound, Benzodioxole, Furofuran, Benzenoid, Oxane, Monosaccharide, Saccharide, Tetrahydrofuran, Oxolane, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c1cOCO1, cOC(C)OC |
| Compound Name | Sesaminol glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 532.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 532.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5,13-14,20-30H,6-10H2 |
| Smiles | C1C2C(COC2C3=CC4=C(C=C3OC5C(C(C(C(O5)CO)O)O)O)OCO4)C(O1)C6=CC7=C(C=C6)OCO7 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Lignan glycosides |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172363093