[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 11228017
Connections displayed (default: 10).
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| Topological Polar Surface Area | 292.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C36H36O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPVAVTLBHGDXFL-IJPYMWTJSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.787 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.44 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.19 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 756.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.642310681481486 |
| Inchi | InChI=1S/C36H36O18/c37-13-22-26(44)29(47)30(48)35(50-22)53-32-27(45)23(14-38)51-36(34(32)52-24(43)10-3-15-1-6-17(39)7-2-15)54-33-28(46)25-20(42)11-19(41)12-21(25)49-31(33)16-4-8-18(40)9-5-16/h1-12,22-23,26-27,29-30,32,34-42,44-45,47-48H,13-14H2/b10-3+/t22-,23-,26-,27-,29+,30-,32+,34-,35+,36+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Insularis (Plant) Rel Props:Source_db:cmaup_ingredients