aureusidin 6-O-beta-glucoside
PubChem CID: 5321164
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| Compound Synonyms | aureusidin 6-O-beta-glucoside, Aureusidin 6-O-glucoside, 633-15-8, aureusidin 6-O-beta-D-glucoside, Aureusin, CHEMBL2417912, CHEBI:66905, 2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-3(2H)-benzofuranone, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one, (2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside, DTXSID101319150, BDBM50439490, 3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-, (2Z)-, Q27135500 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q15078 |
| Iupac Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMJCTDBATIKENQ-YRDFTBLNSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.28 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.046 |
| Compound Name | aureusidin 6-O-beta-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.213056000000001 |
| Inchi | InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all