5,7-Dihydroxy-8-[2-hydroxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 5321275
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-[2-hydroxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C31H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZEKELFEQPQVCM-UHFFFAOYSA-N |
| Fcsp3 | 0.032258064516129 |
| Logs | -4.526 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.503 |
| Compound Name | 5,7-Dihydroxy-8-[2-hydroxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7559504000000015 |
| Inchi | InChI=1S/C31H20O9/c1-38-18-7-8-19-22(34)13-27(39-28(19)11-18)16-4-9-21(33)20(10-16)29-23(35)12-24(36)30-25(37)14-26(40-31(29)30)15-2-5-17(32)6-3-15/h2-14,32-33,35-36H,1H3 |
| Smiles | COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)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 Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Apium Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Seseli Indicum (Plant) Rel Props:Source_db:cmaup_ingredients