Licorisoflavan A
PubChem CID: 196831
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| Compound Synonyms | Licorisoflavan A, 5-O-Methyllicoricidin, 129314-37-0, JW8U2YD8JL, Licoriisoflavan A, (+)-7-O-METHYLLICORICIDIN, 7-O-Methyllicoricidin, 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol, CHEBI:69083, 7-O-METHYLLICORISOFLAVAN B, 1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-, 4-((3R)-3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-1,3-BENZENEDIOL, LicorisoflavanA, 4-((3R)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromen-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol, 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol, UNII-JW8U2YD8JL, CHEMBL4635007, SCHEMBL26115163, DTXSID40156136, HY-N3385, AKOS032949052, NCGC00385627-01, DA-54919, CS-0024064, Q27137422, 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chroman-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol, 4-[(R)-5,7-Dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl]-2-((E)-3-methyl-but-2-enyl)-benzene-1,3-diol |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(3R)-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 |
| Xlogp | 6.8 |
| Molecular Formula | C27H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDAAEAXMNLVRCZ-SFHVURJKSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -1.258 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.489 |
| Compound Name | Licorisoflavan A |
| 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 |
| 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/t18-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients