5,6,7,40-Tetrahydroxyisoflavone-6,7-di-o-b-D-glucopyranoside
PubChem CID: 44207161
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| Compound Synonyms | 1219001-04-3, 5,6,7,40-Tetrahydroxyisoflavone-6,7-di-o-b-D-glucopyranoside, 5-hydroxy-3-(4-hydroxyphenyl)-6,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one, 5,6,7,40-tetrahydroxyisoflavone-6,7-di-O-beta-D-glucopyranoside, 5,?6,?7,?40-?Tetrahydroxyisoflavo?ne-?6,?7-?di-?o-?b-?D-?glucopyranoside, HY-N6847, AKOS037515352, DA-70149, PD125095, CS-0100265, 5,6,7,4'-tetrahydroxyisoflavone-6,7-di-O-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-3-(4-hydroxyphenyl)-6,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C27H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZFVFMDEGBUPFO-ZZZQZPNGSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.268 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.404 |
| Compound Name | 5,6,7,40-Tetrahydroxyisoflavone-6,7-di-o-b-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.121879037209305 |
| Inchi | InChI=1S/C27H30O16/c28-6-14-18(32)21(35)23(37)26(41-14)40-13-5-12-16(17(31)11(8-39-12)9-1-3-10(30)4-2-9)20(34)25(13)43-27-24(38)22(36)19(33)15(7-29)42-27/h1-5,8,14-15,18-19,21-24,26-30,32-38H,6-7H2/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=COC3=CC(=C(C(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Wiedemannianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bertya Dimerostigma (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Delphinium Barbeyi (Plant) Rel Props:Source_db:cmaup_ingredients