[(2S,3S,4R,5R)-4-hydroxy-2-[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 25080025
Connections displayed (default: 10).
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C28H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQTJNHGLZCWZCL-SJLLZFDRSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -1.361 |
| Rotatable Bond Count | 13.0 |
| Logd | -1.059 |
| Compound Name | [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 664.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1012037391304377 |
| Inchi | InChI=1S/C28H40O18/c1-40-15-6-12(2-4-13(15)33)3-5-19(35)43-26-22(37)17(9-30)45-28(26,11-32)46-20-7-14(34)25(18(10-31)41-20)44-27-24(39)23(38)21(36)16(8-29)42-27/h2-6,14,16-18,20-27,29-34,36-39H,7-11H2,1H3/b5-3+/t14-,16-,17-,18-,20-,21-,22-,23+,24-,25+,26+,27+,28+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3C[C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Flavum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sesbania Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients