5,7-Dihydroxy-8-[2-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-5-methoxy-phenyl]-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 6481484
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| Compound Synonyms | CHEMBL320683, 4H-1-benzopyran-4-one, 5,7-dihydroxy-8-[2-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-5-methoxyphenyl]-2-(4-hydroxyphenyl)-, 5,7-dihydroxy-8-[2-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-5-methoxy-phenyl]-2-(4-hydroxyphenyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,7-dihydroxy-8-[2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-5-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C32H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTJCOEJZFMHRCZ-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -5.173 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.617 |
| Compound Name | 5,7-Dihydroxy-8-[2-(5-hydroxy-7-methoxy-4-oxo-chromen-2-yl)-5-methoxy-phenyl]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.175521123809525 |
| Inchi | InChI=1S/C32H22O10/c1-39-17-7-8-19(27-14-24(37)30-21(34)10-18(40-2)11-28(30)41-27)20(9-17)29-22(35)12-23(36)31-25(38)13-26(42-32(29)31)15-3-5-16(33)6-4-15/h3-14,33-36H,1-2H3 |
| Smiles | COC1=CC(=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Chinensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients