[(2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID: 156020685
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| Compound Synonyms | CHEMBL4647374, BDBM50537870 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | DVVTYAGQGJZJOA-SCMSLAIESA-N |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.4059288000000003 |
| Inchi | InChI=1S/C22H24O10/c1-11(24)30-21-18(28)17(10-23)31-22(19(21)29)32-20-13(8-15(26)9-16(20)27)5-2-12-3-6-14(25)7-4-12/h2-9,17-19,21-23,25-29H,10H2,1H3/b5-2+/t17-,18-,19-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=C(C=C(C=C2O)O)/C=C/C3=CC=C(C=C3)O)CO)O |
| Target Id | NPT178 |
| Xlogp | 1.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C22H24O10 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients