[(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 10770830
Connections displayed (default: 10).
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| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -4.3 |
| Molecular Formula | C28H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYOKMCCRNALUHS-YAPHLQNESA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -1.21 |
| Rotatable Bond Count | 13.0 |
| Logd | -1.657 |
| Compound Name | [(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 680.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.587243885106386 |
| Inchi | InChI=1S/C28H40O19/c1-41-13-6-11(2-4-12(13)33)3-5-17(34)44-25-19(36)15(8-30)46-28(25,10-32)47-27-23(40)21(38)24(16(9-31)43-27)45-26-22(39)20(37)18(35)14(7-29)42-26/h2-6,14-16,18-27,29-33,35-40H,7-10H2,1H3/b5-3+/t14-,15-,16-,18-,19-,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]3[C@@H]([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)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