Glycinol
Basic information
- CAS
69393-95-9- Standard SMILES
Oc1ccc2c(c1)OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21- InChIKey
QMXOFBXZEKTJIK-LSDHHAIUSA-N- Molecular formula
- C15H12O5
- Average molar mass
- 272.25 g/mol
- Monoisotopic mass
- 272.06847348
Overview
3,6,9-trihydroxypterocarpan is a member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9. It has a role as an antimicrobial agent, an antibacterial agent, a plant metabolite and a phytoestrogen.
Names & identifiers
- Preferred name
- Glycinol
- IUPAC
- (6aS,11aS)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
- English name
- 3,6,9-trihydroxypterocarpan
- Molecular formula
- C15H12O5
- Molecular weight
- 272.25
Names & synonyms
(-)-Glycinol69393-95-93,6,9-Trihydroxypterocarpan3,6a,9-Trihydroxypterocarpan(6aS-cis)-6H-Benzofuro(3,2-c)(1)benzopyran-3,6a,9(11aH)-triolQ0O9HGR94OCHEBI:15649DTXSID20989207(6aS,11aS)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol(6alphaS,11alphaS)-3,6alpha,9-trihydroxypterocarpan6H-Benzofuro(3,2-c)(1)benzopyran-3,6a,9(11aH)-triol, (6aS-cis)-(6aS,11aS)-6,11a-dihydro-(1)benzofuro(3,2-c)chromene-3,6a,9-triol
Show more names
(6aS,11aS)-6H-[1]benzofuro[3,2-c]chroMene-3,6a,9(11aH)-triol(6aS)-6H-Benzofuro[3,2-c][1]benzopyran-3,6aα,9(11aαH)-triol6H-Benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol, (6aS,11aS)-
RefChem:922351DTXCID401416335Glycinol(6aS,11aS)-3,6a,9-TrihydroxypterocarpanUNII-Q0O9HGR94OC01263orb1680187SCHEMBL4549087
Database identifiers
- CAS
69393-95-9
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 388
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Pterocarpans [PK1207]
Physicochemical properties
- Melting point
- 108 · 108-112 °C
- Boiling point
- 527 · 527.0±50.0 °C(Predicted)
- Density
- 1.592 · 1.592±0.06 g/cm3(Predicted)
- pka
- 9.42 · 9.42±0.40(Predicted)
- FDA UNII
- 0 O9HGR94O · Q0O9HGR94O
Chemistry & industry
Applications
Uses(-)-Glycinol is a natural product that can be isolated from the roots of Pueraria Iobata[1].
Additional notes
DefinitionChEBI: A member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9.
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Compound notes
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