Egonol glucoside
PubChem CID: 485187
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| Compound Synonyms | egonol glucoside, (2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 77690-83-6, egonol beta-glucoside, egonol beta-D-glucoside, egonol beta-D-glucopyranoside, CHEMBL470983, CHEBI:134480, DTXSID101136055, 3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranyl]propyl I(2)-D-glucopyranoside, 3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl beta-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, 5-[3''-(.beta.-D-glucopyranosyloxy)propyl]-7-methoxy-2-(3',4'-methylenedioxyphenyl)benzofuran |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCC2CCC3CC(C4CCC5CCCC5C4)CC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC[C@H]O[C@@H]OCCCcccOC))ccc6)cco5)cccccc6)OCO5)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(OCCCC2CCC3OC(C4CCC5OCOC5C4)CC3C2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O10 |
| Scaffold Graph Node Bond Level | c1cc2oc(-c3ccc4c(c3)OCO4)cc2cc1CCCOC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAMYDZNQLYKTGB-MXCHMSEPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.44 |
| Logs | -4.425 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.939 |
| Synonyms | egonolglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c1cOCO1, cOC, coc |
| Compound Name | Egonol glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 488.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.987074657142858 |
| Inchi | InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3/t20-,21-,22+,23-,25-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Styrax Officinalis (Plant) Rel Props:Reference:ISBN:9788185042114