3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
PubChem CID: 71463725
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | AKOS016007691 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C27H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQMZAOSKHKZGNI-BRESOZKGSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.549 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.646 |
| Compound Name | 3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3134860139534905 |
| Inchi | InChI=1S/C27H30O16/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)43-26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-37,39H,7-8H2/b6-3+/t12?,13-,16-,17?,19+,20?,21-,22?,23?,26+,27?/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)(O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5C3OC(C(C5O)O)CO)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients