1,8-Dihydroxy-3-(hydroxymethyl)-6-methylanthracene-9,10-dione
PubChem CID: 71413104
Connections displayed (default: 10).
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| Compound Synonyms | 873431-39-1, 1,8-Dihydroxy-3-(hydroxymethyl)-6-methylanthracene-9,10-dione, DTXSID30832634, SCHEMBL18601967, DTXCID50783376 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dihydroxy-3-(hydroxymethyl)-6-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBRAOTYOIAGHRI-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.43 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.748 |
| Compound Name | 1,8-Dihydroxy-3-(hydroxymethyl)-6-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3390125428571427 |
| Inchi | InChI=1S/C16H12O5/c1-7-2-9-13(11(18)3-7)16(21)14-10(15(9)20)4-8(6-17)5-12(14)19/h2-5,17-19H,6H2,1H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO |
| Nring | 0.0 |
| 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