5,7-Dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 13888657
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4449738, BDBM50522694 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT78 |
| Xlogp | 5.4 |
| Molecular Formula | C31H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQBWKCUMPIMBDA-UHFFFAOYSA-N |
| Fcsp3 | 0.032258064516129 |
| Logs | -3.356 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.072 |
| Compound Name | 5,7-Dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.960405175609758 |
| Inchi | InChI=1S/C31H20O10/c1-39-24-13-25-27(21(37)12-22(40-25)14-2-6-16(32)7-3-14)30(38)29(24)28-19(35)10-18(34)26-20(36)11-23(41-31(26)28)15-4-8-17(33)9-5-15/h2-13,32-35,38H,1H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Splendens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Osbeckia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Xylopia Discreta (Plant) Rel Props:Source_db:cmaup_ingredients