Populoside B
PubChem CID: 16086608
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| Compound Synonyms | POPULOSIDE B, (2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL465421, [2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl]oxyphenyl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate, 913253-98-2 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYZFHELHXQAGAS-BICKXTPRSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -2.366 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.765 |
| Compound Name | Populoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.142 |
| Formal Charge | 0.0 |
| 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 | -2.9598866129032264 |
| Inchi | InChI=1S/C22H24O9/c23-11-17-19(26)20(27)21(28)22(31-17)30-16-4-2-1-3-14(16)12-29-18(25)10-7-13-5-8-15(24)9-6-13/h1-10,17,19-24,26-28H,11-12H2/b10-7+/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1=CC=C(C(=C1)COC(=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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Populus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all