5,8-Dihydroxy-7-(4-hydroxy-5-methylcoumarin-3-yl)coumarin
PubChem CID: 54714258
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| Compound Synonyms | 5,8-Dhmc, 125124-67-6, 5,8-Dihydroxy-7-(4-hydroxy-5-methylcoumarin-3-yl)coumarin, DTXSID30154666, 4,5',8'-Trihydroxy-5-methyl-2H,2'H-[3,7'-bichromene]-2,2'-dione, (3,7'-Bi-2H-1-benzopyran)-2,2'-dione, 4,5',8'-trihydroxy-5-methyl-, DTXCID9077157 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(5,8-dihydroxy-2-oxochromen-7-yl)-4-hydroxy-5-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C19H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYSXPHSQRZJJCF-UHFFFAOYSA-N |
| Fcsp3 | 0.0526315789473684 |
| Logs | -4.482 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.334 |
| Compound Name | 5,8-Dihydroxy-7-(4-hydroxy-5-methylcoumarin-3-yl)coumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7795287692307697 |
| Inchi | InChI=1S/C19H12O7/c1-8-3-2-4-12-14(8)17(23)15(19(24)25-12)10-7-11(20)9-5-6-13(21)26-18(9)16(10)22/h2-7,20,22-23H,1H3 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C(=C2O)C3=CC(=C4C=CC(=O)OC4=C3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostodes Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phlomis Brunneogaleata (Plant) Rel Props:Source_db:cmaup_ingredients