Emodin 1-glucoside
PubChem CID: 13084799
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | EMODIN 1-GLUCOSIDE, AKOS003672872, 1,3-DIHYDROXY-6-METHYL-8-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}ANTHRACENE-9,10-DIONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCCOCOcccC)ccc6C=O)ccC6=O))cccc6O)))O)))))))))))))CCC6O))O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Anthracenes |
| Description | Emodin 1-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 1-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Emodin 1-glucoside can be found in garden rhubarb, which makes emodin 1-glucoside a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxy-6-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Class | Anthracenes |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O10 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2c(OC3CCCCO3)cccc21 |
| Inchi Key | ZXXFEBMBNPRRSI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,3,8-Trihydroxy-6-methylanthraquinone, 8CI, 8-O-b-D-Glucopyranoside, Emodin 1-glucoside, physcion-1-o-β-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO, cOC(C)OC |
| Compound Name | Emodin 1-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 432.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 432.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)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)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Hydroxyanthraquinones |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Reference:ISBN:9788172363093