3,5-Dihydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde
PubChem CID: 5318738
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| Compound Synonyms | SCHEMBL16226525 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | True |
| Molecular Formula | C16H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHNQRUVIUVPRGL-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3,5-Dihydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 298.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6554863636363635 |
| Inchi | InChI=1S/C16H10O6/c1-22-16-9(6-17)11(19)5-8-13(16)14(20)7-3-2-4-10(18)12(7)15(8)21/h2-6,18-19H,1H3 |
| Smiles | COC1=C2C(=CC(=C1C=O)O)C(=O)C3=C(C2=O)C=CC=C3O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Damnacanthus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Damnacanthus Major (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Ingens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients