Glucofrangulin
PubChem CID: 318730
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| Compound Synonyms | Glucofrangulin, Emodin 8-beta-D-glucoside, 1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione, 52731-38-1, Glucopyranoside, 3,8-dihydroxy-6-methyl-1-anthraquinonyl, .beta.-D-, DTXSID60945988, CHEBI:182887, NSC257449, EMODIN, L-B-D-GLUCOPYRANOSIDE, 9, 1-(.beta.-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-, Glucopyranoside,8-dihydroxy-6-methyl-1-anthraquinonyl, .beta.-D-, 3,8-Dihydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl hexopyranoside, 1,6-DIHYDROXY-3-METHYL-8-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}ANTHRACENE-9,10-DIONE |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Description | Emodin 8-glucoside is a member of the class of compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Emodin 8-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Emodin 8-glucoside can be found in garden rhubarb, which makes emodin 8-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Class | Anthracenes |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| Molecular Formula | C21H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSWIRQIYASIOBE-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.504 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.396 |
| Synonyms | 1,3,8-Trihydroxy-6-methylanthraquinone, 8CI, 1-O-b-D-Glucopyranoside, Emodin 8-glucoside, Anthraglycoside b |
| Compound Name | Glucofrangulin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.1825138129032267 |
| Inchi | InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydroxyanthraquinones |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients