(E)-3-(4-hydroxyphenyl)-1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
PubChem CID: 52947349
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| Compound Synonyms | CHEMBL1253994 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C22H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOHGFLXNNQOTLM-NZDROTGBSA-N |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (E)-3-(4-hydroxyphenyl)-1-[3-methoxy-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 | 432.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 432.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5785866129032264 |
| Inchi | InChI=1S/C22H24O9/c1-29-17-10-13(15(25)8-4-12-2-6-14(24)7-3-12)5-9-16(17)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-10,18-24,26-28H,11H2,1H3/b8-4+/t18-,19-,20+,21-,22-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients