Licoriquinone B
PubChem CID: 56925921
Connections displayed (default: 10).
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| Compound Synonyms | Licoriquinone B, CHEMBL3125427 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-hydroxy-5-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-3-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VROHAHKWIBPMBL-INIZCTEOSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.568 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.94 |
| Compound Name | Licoriquinone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.533474000000001 |
| Inchi | InChI=1S/C26H30O6/c1-14(2)6-8-17-21(27)12-23-20(26(17)31-5)10-16(13-32-23)19-11-22(28)25(30)18(24(19)29)9-7-15(3)4/h6-7,11-12,16,27,29H,8-10,13H2,1-5H3/t16-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=CC(=O)C(=O)C(=C3O)CC=C(C)C)OC)C |
| Nring | 3.0 |
| 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