Licoisoflavanone

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Basic information

CAS: 66067-26-3
Standard SMILES: CC1(C)C=Cc2c(ccc(C3COc4cc(O)cc(O)c4C3=O)c2O)O1
InChIKey: JNDPLDZUOFZXIG-UHFFFAOYSA-N
Molecular formula: C20H18O6
Average molar mass: 354.4 g/mol
Monoisotopic mass: 354.11033829

Overview

Licoisoflavanone has been reported in Glycyrrhiza uralensis, Glycyrrhiza aspera, and other organisms with data available.

Names & identifiers

Preferred name: Licoisoflavanone
IUPAC: 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one
English name: Licoisoflavanone
Molecular formula: C20H18O6
Molecular weight: 354.35

Names & synonyms

Licoisoflavanone5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-oneRefChem:108845666067-26-3NSC6929325,7,5'-Trihydroxy-2',2'-dimethyl-2,3-dihydro-2'H-[3,6']bi[1-benzopyranyl]-4-one5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)chroman-4-one5,7,5'-Trihydroxy-2',2'-dimethyl-2,3-dihydro-2'H-(3,6')bi(1-benzopyranyl)-4-oneorb1682214SCHEMBL29619794DTXSID10984564HY-N7372

Show more names

5,5',7-Trihydroxy-2',2'-dimethyl-[3,6'-bi-2H-1-benzopyran]-4(3H)-one[3,6'-Bi-2H-1-benzopyran]-4(3H)-one, 5,5',7-trihydroxy-2',2'-dimethyl-

RCA06726LMPK12050492MFCD31746841TN4434AKOS040761983FS-8811NSC-692932DA-75006

Database identifiers

CAS: 66067-26-3
PubChem CID: 392443

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 96.2 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 26
Formal charge: 0
Complexity: 587

Experimental & physicochemical properties

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]

Physicochemical properties

Boiling point: 551.1 · 551.1±50.0 °C(Predicted)
Density: 1.401 · 1.401±0.06 g/cm3(Predicted)
pka: 7.49 · 7.49±0.40(Predicted)
InChI: InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-8,13,21-23H,9H2,1-2H3
InChIKey: JNDPLDZUOFZXIG-UHFFFAOYSA-N
SMILES: C1OC2=CC(O)=CC(O)=C2C(=O)C1C1C(O)=C2C(=CC=1)OC(C)(C)C=C2

Chemistry & industry

Applications

UsesLicoisoflavanone is the isoflavonoid compound isolated from Sinkiang licorice root (Glycyrrhiza)[1].

Related reactions

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Compound notes

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