[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 11972419
Connections displayed (default: 10).
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C23H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJBWDHVUJCXYBH-TYZHDAFVSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -1.446 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.605 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 548.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3652049052631594 |
| Inchi | InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)27)3-4-15(26)35-8-14-17(28)19(30)20(31)22(36-14)38-23(9-25)21(32)18(29)13(7-24)37-23/h3-6,13-14,17-22,24-25,27-32H,7-9H2,1-2H3/b4-3+/t13-,14+,17+,18+,19-,20+,21-,22+,23-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@@H](O3)CO)O)O)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients