5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
PubChem CID: 44257675
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL993604, LMPK12110219 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C27H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVOUGOXRXQDXDC-DZGUJOOGSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.059 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.178 |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 578.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8451230878048803 |
| Inchi | InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13?,17-,18+,21?,22-,23?,24?,26-,27-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(C([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients