1,8-Dihydroxy-2-(hydroxymethyl)-5-methoxyanthracene-9,10-dione
PubChem CID: 14189688
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| Compound Synonyms | CHEMBL457382, SCHEMBL16227013 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199 |
| Iupac Name | 1,8-dihydroxy-2-(hydroxymethyl)-5-methoxyanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C16H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCRYZHDWIWWELK-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.894 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.453 |
| Compound Name | 1,8-Dihydroxy-2-(hydroxymethyl)-5-methoxyanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4537855636363637 |
| Inchi | InChI=1S/C16H12O6/c1-22-10-5-4-9(18)12-13(10)15(20)8-3-2-7(6-17)14(19)11(8)16(12)21/h2-5,17-19H,6H2,1H3 |
| Smiles | COC1=C2C(=C(C=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all