Liconeolignan
PubChem CID: 133867
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| Compound Synonyms | Liconeolignan, 82209-75-4, 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5,6-dimethoxy-1-benzofuran-3-ol, 2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-5,6-dimethoxybenzofuran-3-ol, 3-Benzofuranol, 2-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-5,6-dimethoxy-, DTXSID20231632, AKOS040752567, HY-121760, CS-0083253 |
|---|---|
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5,6-dimethoxy-1-benzofuran-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRWXHCWICDLYOY-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.832 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.819 |
| Compound Name | Liconeolignan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.378715476923078 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)5-6-13-9-14(7-8-16(13)22)21-20(23)15-10-18(24-3)19(25-4)11-17(15)26-21/h5,7-11,22-23H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1)C2=C(C3=CC(=C(C=C3O2)OC)OC)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all