Knipholone
PubChem CID: 442753
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Knipholone, 94450-08-5, CHEBI:6141, 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione, 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,6-dihydroxy-2-methylanthracene-9,10-dione, (+)-M-knipholone, CHEMBL514883, SCHEMBL16226780, DTXSID10331938, AI-899/21033027, Q15426245, 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthra-9,10-quinone |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUENHQWYLVQDQK-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -7.158 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.413 |
| Compound Name | Knipholone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.397530000000001 |
| Inchi | InChI=1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3 |
| Smiles | CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)OC)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bulbinella Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gypsophila Acutifolia (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Kniphofia Ensifolia (Plant) Rel Props:Source_db:cmaup_ingredients