Knoxiadin
PubChem CID: 127173
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| Compound Synonyms | Knoxiadin, 1,3,5-Trihydroxy-2-methyl-6-methoxyanthraquinone, 98873-77-9, 1,3,5-trihydroxy-6-methoxy-2-methylanthracene-9,10-dione, 9,10-Anthracenedione, 1,3,5-trihydroxy-6-methoxy-2-methyl-, SCHEMBL16226428, DTXSID90913034 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trihydroxy-6-methoxy-2-methylanthracene-9,10-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | True |
| Molecular Formula | C16H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLKLZFRZXUMLOU-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Knoxiadin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -4.080485563636364 |
| Inchi | InChI=1S/C16H12O6/c1-6-9(17)5-8-12(13(6)18)14(19)7-3-4-10(22-2)16(21)11(7)15(8)20/h3-5,17-18,21H,1-2H3 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients