2,10-Di-(gamma,gamma-dimethylallyl)-glycinol
PubChem CID: 10341413
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| Compound Synonyms | 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Description | 2,10-di-(gamma,gamma-dimethylallyl)-glycinol is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. 2,10-di-(gamma,gamma-dimethylallyl)-glycinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2,10-di-(gamma,gamma-dimethylallyl)-glycinol can be found in lima bean, which makes 2,10-di-(gamma,gamma-dimethylallyl)-glycinol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aS,11aS)-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol |
| Nih Violation | False |
| Class | Isoflavonoids |
| Xlogp | 5.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Furanoisoflavonoids |
| Molecular Formula | C25H28O5 |
| Inchi Key | ZAAKSBRPXNODLV-LOSJGSFVSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,10-Di-(g,g-dimethylallyl)-glycinol, 2,10-Di-(γ,γ-dimethylallyl)-glycinol |
| Compound Name | 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol |
| Kingdom | Organic compounds |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18-22(12-21(16)27)29-13-25(28)19-9-10-20(26)17(8-6-15(3)4)23(19)30-24(18)25/h5-6,9-12,24,26-28H,7-8,13H2,1-4H3/t24-,25+/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@@]3([C@H]2OC4=C3C=CC(=C4CC=C(C)C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pterocarpans |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Source_db:fooddb_chem_all