(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-2-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid
PubChem CID: 45258780
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-2-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UETMHVLDDNLIIW-HTJQHIEUSA-N |
| Fcsp3 | 0.074074074074074 |
| Logs | -4.26 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.791 |
| Compound Name | (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-2-oxo-1,4-benzodioxin-6-yl]prop-2-enoyl]oxypropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.415641915789474 |
| Inchi | InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)36-24(27(35)38-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13-/t23-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC3=C(C=C2)OC(=O)/C(=C/C4=CC(=C(C=C4)O)O)/O3)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients