4,5-Dihydroxy-7-methyl-9,10-dioxo-anthracene-2-carboxylic acid
PubChem CID: 3009664
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| Compound Synonyms | SCHEMBL18601968, 4,5-dihydroxy-7-methyl-9,10-dioxo-anthracene-2-carboxylic acid, 2-Anthracenecarboxylic acid, 9,10-dihydro-4,5-dihydroxy-7-methyl-9,10-dioxo- |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-7-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOUBDBLFNYDFPG-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -4.024 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.796 |
| Compound Name | 4,5-Dihydroxy-7-methyl-9,10-dioxo-anthracene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| 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 | -3.664786363636364 |
| Inchi | InChI=1S/C16H10O6/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16(21)22)5-11(13)18/h2-5,17-18H,1H3,(H,21,22) |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients