(E)-3-(4-hydroxyphenyl)-1-[2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
PubChem CID: 102116629
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-[2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOOIAACIYIOAIW-GIQKJRJXSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.021 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.258 |
| Compound Name | (E)-3-(4-hydroxyphenyl)-1-[2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9297552000000007 |
| Inchi | InChI=1S/C21H22O11/c22-8-14-16(27)17(28)19(30)21(31-14)32-20-13(25)7-11(15(26)18(20)29)12(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,16-17,19,21-23,25-30H,8H2/b6-3+/t14-,16-,17+,19-,21+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=CC(=C(C(=C2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients