licoriquinone A
PubChem CID: 56925920
Connections displayed (default: 10).
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| Compound Synonyms | licoriquinone A, CHEMBL1929045 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Is Pains | True |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJZJIHUWUCWFMT-KRWDZBQOSA-N |
| Fcsp3 | 0.4074074074074074 |
| Rotatable Bond Count | 7.0 |
| Compound Name | licoriquinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.751836854545456 |
| Inchi | InChI=1S/C27H32O6/c1-15(2)7-9-18-23(31-5)13-24-21(27(18)32-6)11-17(14-33-24)20-12-22(28)26(30)19(25(20)29)10-8-16(3)4/h7-8,12-13,17,29H,9-11,14H2,1-6H3/t17-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=CC(=O)C(=O)C(=C3O)CC=C(C)C)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients