Methyl 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromene-7-carboxylate
PubChem CID: 10043920
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| Compound Synonyms | CHEMBL464591 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromene-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C18H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLRFQFIJODVBCC-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -4.021 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.296 |
| Compound Name | Methyl 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromene-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.588457015384616 |
| Inchi | InChI=1S/C18H14O8/c1-24-12-4-3-8(5-10(12)19)17-16(22)15(21)14-11(20)6-9(18(23)25-2)7-13(14)26-17/h3-7,19-20,22H,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)C(=O)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onopordum Algeriense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Microphyllum (Plant) Rel Props:Source_db:npass_chem_all