7-hydroxy-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID: 44257572
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| Compound Synonyms | LMPK12110025 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 7-hydroxy-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C21H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSZUGBAEBARHAW-UCYAAXKESA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.904 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.53 |
| Compound Name | 7-hydroxy-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4766350666666668 |
| Inchi | InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-8,17-23,25-27H,9H2/t17?,18-,19?,20?,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients