rhein-8-glucoside calcium salt
PubChem CID: 54676854
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| Compound Synonyms | Glucorhein, Glucorein, 8-Glucosylrhein, Rhein-8-glucoside calcium salt, 113443-70-2, 5-beta-D-Glucopyranosyloxy-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthroic acid calcium salt, Rhein-8-glucoside (calcium), 2-Anthroic acid, 9,10-dihydro-9,10-dioxo-5-beta-D-glucopyranosyloxy-4-hydroxy-, calcium salt, DTXSID00150413, calcium, 3-carboxy-9,10-dioxo-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,8-diolate, Rhein-8-O-, A-D-glucopyranoside, 4-Hydroxy-9,10-dioxo-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-9,10-dihydroanthracene-2-carboxylate, 4-Hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylate, DTXCID8072904, CHEBI:172683, HY-N0312, calcium 4-hydroxy-5-oxido-9,10-dioxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylate, CS-0008810, calcium 5-hydroxy-4-oxido-9,10-dioxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylate, calcium, 4-hydroxy-5-oxido-9,10-dioxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C(C3CCCCC3)CCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))cccccc6C=O)cccccc6C%10=O)))[O-])))C=O)O))))))))[O-].[Ca+2] |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C(C3CCCCO3)CCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | calcium, 3-carboxy-9,10-dioxo-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,8-diolate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H16CaO11 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2c1cccc2C1CCCCO1 |
| Inchi Key | XXVBCAMVOFYHJP-WJGQHNSASA-L |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | gluco-rhein, glucorhein |
| Esol Class | Soluble |
| Functional Groups | CO, COC, [Ca+2], cC(=O)O, cC(c)=O, c[O-] |
| Compound Name | rhein-8-glucoside calcium salt |
| Exact Mass | 484.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.032 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 484.4 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H18O11.Ca/c22-5-11-16(26)18(28)19(29)20(32-11)7-1-2-9(23)14-13(7)15(25)8-3-6(21(30)31)4-10(24)12(8)17(14)27, /h1-4,11,16,18-20,22-24,26,28-29H,5H2,(H,30,31), /q, +2/p-2/t11-,16-,18+,19-,20+, /m1./s1 |
| Smiles | C1=CC(=C2C(=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C(=CC(=C4)C(=O)O)[O-])[O-].[Ca+2] |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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