3,8-dihydroxy-4-methoxy-2-oxo-2-H-1-benzopyran-5-carboxylic acid
PubChem CID: 3083044
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 125124-66-5, 3,8-Dhmcc, 3,8-Dihydroxy-4-methoxy-2-oxo-2-H-1-benzopyran-5-carboxylic acid, DTXSID70154665, 2H-1-Benzopyran-5-carboxylic adid, 3,8-dihydroxy-4-methoxy-2-oxo-, 3,8-dihydroxy-4-methoxy-2-oxochromene-5-carboxylic acid, DTXCID4077156 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dihydroxy-4-methoxy-2-oxochromene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C11H8O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWHGKGZEJKYFFJ-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -2.397 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.637 |
| Compound Name | 3,8-dihydroxy-4-methoxy-2-oxo-2-H-1-benzopyran-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.027 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 252.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5755651111111109 |
| Inchi | InChI=1S/C11H8O7/c1-17-9-6-4(10(14)15)2-3-5(12)8(6)18-11(16)7(9)13/h2-3,12-13H,1H3,(H,14,15) |
| Smiles | COC1=C(C(=O)OC2=C(C=CC(=C21)C(=O)O)O)O |
| Nring | 2.0 |
| 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 Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ostodes Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phlomis Brunneogaleata (Plant) Rel Props:Source_db:cmaup_ingredients