1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone
PubChem CID: 11988260
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| Compound Synonyms | Alizarin-2-beta-D-glucopyranoside, 2-Alizarin-beta-D-glucoside, 1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone, 31297-82-2, CHEBI:17770, 1,2-Dihydroxy-9,10-anthraquinone 2-O-beta-D-glucopyranoside, 2-(beta-D-Glucopyranosyloxy)-1-hydroxy-9,10-anthracenedione, 1-hydroxy-2-(beta-D-glucopyranosyloxy)-9,10-anthraquinone, 1-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside, 9,10-ANTHRACENEDIONE, 2-(beta-D-GLUCOPYRANOSYLOXY)-1-HYDROXY-, 1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione, BRN 0059007, 5-17-07-00167 (Beilstein Handbook Reference), SCHEMBL3667069, CHEMBL1086418, DTXSID50185215, LMFA13010061, C04719, 1-hydroxy-2-(beta-d-glucopyranosyloxy)anthraquinone, Q27102596 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6O))C=O)ccC6=O))cccc6)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21 |
| Inchi Key | LPUCQUKLBVSNAF-UJXPUUNTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | alizarin glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | 1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone |
| Exact Mass | 402.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference:ISBN:9788185042084