(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
PubChem CID: 124461562
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| Compound Synonyms | SCHEMBL25201230 |
|---|---|
| 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)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2R,3S,4R,5R,6S)-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 | XQWFHGOIUZFQPJ-CEQMJHIPSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.002 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.076 |
| Compound Name | (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2R,3S,4R,5R,6S)-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 | -2.7183676 |
| Inchi | InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)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 Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients