(E)-1-(2,3-dihydroxyphenyl)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
PubChem CID: 162950684
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-1-(2,3-dihydroxyphenyl)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCARTXFTNXJKAO-ZJNYAJGSSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.317 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.518 |
| Compound Name | (E)-1-(2,3-dihydroxyphenyl)-3-[4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0144676000000006 |
| Inchi | InChI=1S/C21H22O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-7-4-11(5-8-12)6-9-14(23)13-2-1-3-15(24)17(13)25/h1-9,16,18-22,24-28H,10H2/b9-6+/t16-,18-,19-,20+,21-/m1/s1 |
| Smiles | C1=CC(=C(C(=C1)O)O)C(=O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients