3-O-Methylglycyrol
PubChem CID: 5319666
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| Compound Synonyms | 3-O-Methylglycyrol, 5-O-Methylglycyrol, 1-O-Methylglycyrol, 3S8Z1S3G4I, 23013-85-6, UNII-3S8Z1S3G4I, 9-Hydroxy-1,3-dimethoxy-2-prenylcoumestan, 6H-Benzofuro(3,2-C)(1)benzopyran-6-one, 9-hydroxy-1,3-dimethoxy-2-(3-methyl-2-buten-1-yl)-, 5-O-methylglycryol, CHEMBL522369, CHEBI:191717, DTXSID801315985, LMPK12090047, 9-hydroxy-1,3-dimethoxy-2-(3-methylbut-2-enyl)-[1]benzouro[3,2-c]chromen-6-one |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Description | Isolated from Glycyrrhiza subspecies roots. 3-O-Methylglycyrol is found in root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 9-hydroxy-1,3-dimethoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 5.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Molecular Formula | C22H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACDSUMGMZHXCRO-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -5.342 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.756 |
| Synonyms | 1-O-Methylglycyrol, 3-O-Methylglycyrol, 5-O-Methylglycyrol, 9-Hydroxy-1,3-dimethoxy-2-prenylcoumestan, 5-O-Methylglycryol |
| Compound Name | 3-O-Methylglycyrol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.823540914285714 |
| Inchi | InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1OC)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumestans |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all