Egonol gentiobioside
PubChem CID: 74960882
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Egonol gentiobioside, 2-((6-(3-(2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)propoxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, 2-[[6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:191727, 2-[[6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzouran-5-yl]propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 77701-99-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCCCC3CCC4CC(C5CCC6CCCC6C5)CC4C3)C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCOCOCCOCOCCCcccOC))ccc6)cco5)cccccc6)OCO5)))))))))))))))))))CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Production by Laetiporus sulphureus variety miniatus. Egonol gentiobioside is found in mushrooms. |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OCCCC3CCC4OC(C5CCC6OCOC6C5)CC4C3)O2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H38O15 |
| Scaffold Graph Node Bond Level | c1cc2oc(-c3ccc4c(c3)OCO4)cc2cc1CCCOC1CCCC(COC2CCCCO2)O1 |
| Inchi Key | NBGJGWFIDMDCAW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | Egonol gentiobioside, egonolgentiobioside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, c1cOCO1, cOC, coc |
| Compound Name | Egonol gentiobioside |
| Kingdom | Organic compounds |
| Exact Mass | 650.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 650.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3 |
| Smiles | COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Officinalis (Plant) Rel Props:Reference:ISBN:9788185042114