3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
PubChem CID: 44566546
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL504279, BDBM50250468 |
|---|---|
| Topological Polar Surface Area | 306.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C27H30O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMNPSVZZFDIDBI-SRAYOCCYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.979 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.652 |
| Compound Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.143 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 642.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1253289111111147 |
| Inchi | InChI=1S/C27H30O18/c28-5-9-12(31)16(35)19(38)26(41-9)44-24-15(34)11-14(33)18(37)22(7-1-3-8(30)4-2-7)43-23(11)25(21(24)40)45-27-20(39)17(36)13(32)10(6-29)42-27/h1-4,9-10,12-13,16-17,19-20,26-32,34-40H,5-6H2/t9-,10-,12-,13-,16+,17+,19-,20-,26+,27+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plagiomnium Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients