Parietinic acid
PubChem CID: 11507907
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| Compound Synonyms | Parietinic acid, 17636-18-9, 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carboxylic acid, Parietinate, SCHEMBL16225652, DTXSID10467781, CHEBI:144288, 1,8-dihydroxy-3-methoxy-6-carboxy-9,10-anthraquinone, 4,5-Dihydroxy-7-methoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate, 1,8-Dihydroxy-6-methoxy-9,10-dioxo-9,10-dihydroanthracene-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEULMVKOOVHXME-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -5.297 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.28 |
| Compound Name | Parietinic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4284811565217392 |
| Inchi | InChI=1S/C16H10O7/c1-23-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-6(16(21)22)3-10(12)17/h2-5,17-18H,1H3,(H,21,22) |
| Smiles | COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Neesiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phlogacanthus Curviflorus (Plant) Rel Props:Source_db:cmaup_ingredients