3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 189922
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| Compound Synonyms | GPHMI, 128856-77-9, 3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 7-O-beta-Glucopyranosyl-4'-hydroxy-5-methoxyisoflavone, 5-O-Methylgenistein 7-O-beta-glucoside, 7-O-beta-glucopyranosyl-4/'-hydroxy-5-methoxyisoflavone, Isoprunetin 7-O-glucoside, MEGxp0_000225, CHEMBL4161741, ACon1_000200, DTXSID90926220, Isoprunetin 7-O-beta-D-glucopyranoside, NCGC00180788-01, Isoprunetin 7-O-glucoside, >=90% (LC/MS-ELSD), BRD-K31181727-001-01-6, 3-(4-Hydroxyphenyl)-5-methoxy-4-oxo-4H-1-benzopyran-7-yl hexopyranoside, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-5-methoxy- |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-(4-hydroxyphenyl)-5-methoxy-7-[(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 | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSVVGBSBNPMXJF-RECXWPGBSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.881 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.385 |
| Compound Name | 3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5532296000000008 |
| Inchi | InChI=1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Hirsutissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Inulanthera Calva (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Raimondii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Scolopia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trollius Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients