(E)-3-(4-methoxyphenyl)-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: 52942494
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| Compound Synonyms | CHEMBL1253995 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-3-(4-methoxyphenyl)-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 | 0.7 |
| Is Pains | False |
| Molecular Formula | C23H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWSOEENWBUNMFV-FGRWYNQPSA-N |
| Fcsp3 | 0.3478260869565217 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (E)-3-(4-methoxyphenyl)-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 | 446.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 446.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7985024000000007 |
| Inchi | InChI=1S/C23H26O9/c1-29-15-7-3-13(4-8-15)5-9-16(25)14-6-10-17(18(11-14)30-2)31-23-22(28)21(27)20(26)19(12-24)32-23/h3-11,19-24,26-28H,12H2,1-2H3/b9-5+/t19-,20-,21+,22-,23-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)/C=C/C(=O)C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients