3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one
PubChem CID: 5319025
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| Compound Synonyms | 77133-42-7, 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-, DTXSID101110762, AKOS040734380, 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one, 3-(I(2)-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRBUAZIWXABBBW-BFECWXROSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.352 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.19 |
| Compound Name | 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0595185473684228 |
| Inchi | InChI=1S/C24H26O14/c1-33-10-6-8(4-5-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17-,24+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients