3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one
PubChem CID: 14307939
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| Compound Synonyms | 51857-20-6, SCHEMBL1607938, DTXSID401120805, 3-beta-d-glucopyranosyloxy-4',5,7-trihydroxy-8-methoxyflavone, 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one, 3-(I(2)-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZSGYESPQHEVBU-MUBWEJBWSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.167 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.379 |
| Compound Name | 3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8936524941176476 |
| Inchi | InChI=1S/C22H22O12/c1-31-19-11(26)6-10(25)13-15(28)21(18(33-20(13)19)8-2-4-9(24)5-3-8)34-22-17(30)16(29)14(27)12(7-23)32-22/h2-6,12,14,16-17,22-27,29-30H,7H2,1H3/t12-,14-,16+,17-,22+/m1/s1 |
| Smiles | COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pholidota Articulata (Plant) Rel Props:Source_db:cmaup_ingredients