5-hydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
PubChem CID: 163013361
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-hydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C33H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZNIORDYCPRTLH-MHZLTWQESA-N |
| Fcsp3 | 0.1515151515151515 |
| Logs | -6.453 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.234 |
| Compound Name | 5-hydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.656238665116281 |
| Inchi | InChI=1S/C33H26O10/c1-39-19-11-21(35)31-22(36)13-27(42-29(31)12-19)17-6-9-25(40-2)20(10-17)30-28(41-3)15-24(38)32-23(37)14-26(43-33(30)32)16-4-7-18(34)8-5-16/h4-12,14-15,27,34-35,38H,13H2,1-3H3/t27-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Etlingera Elatior (Plant) Rel Props:Source_db:cmaup_ingredients