Licoriisoflavan A
PubChem CID: 5319704
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| Compound Synonyms | 7-O-Methyllicoricidin, Licoriisoflavan A, (+)-2',4'-Dihydroxy-5,7-dimethoxy-6,3'-diprenylisoflavan, 7-O-Methylicoricidin, SCHEMBL8081861, EFA31437, LMPK12080046, 2',4'-Dihydroxy-5,7-dimethoxy-3',6-diprenylisoflavan |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). Licorisoflavan A is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Class | Isoflavonoids |
| Xlogp | 6.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Molecular Formula | C27H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDAAEAXMNLVRCZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -6.076 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 5.861 |
| Synonyms | (+)-2',4'-Dihydroxy-5,7-dimethoxy-6,3'-diprenylisoflavan, 2',4'-Dihydroxy-5,7-dimethoxy-3',6-diprenylisoflavan, 5-O-Methyllicoricidin, 7-O-Methylicoricidin, 7-O-Methyllicoricidin, LicorIIsoflavan a, Licorisoflavan A, Licorisoflavan a |
| Compound Name | Licoriisoflavan A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -6.633396800000002 |
| Inchi | InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 7-O-methylated isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all