(2R)-2-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
PubChem CID: 118724463
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| Compound Synonyms | CHEMBL3360760 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C21H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGASHKZQUAZBJE-RSXXEETQSA-N |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (2R)-2-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.137 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 436.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4143122129032264 |
| Inchi | InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)5-6-13(15)17(26)14(25)7-10-1-3-11(23)4-2-10/h1-6,8,14,16,18-25,27-29H,7,9H2/t14-,16-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1C[C@H](C(=O)C2=C(C=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ducrosia Ismaelis (Plant) Rel Props:Source_db:cmaup_ingredients