Summary
IMPPAT Phytochemical identifier: IMPHY005683
Phytochemical name: 5-[5-(1,3-Benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole
Synonymous chemical names:galbacin
External chemical identifiers:CID:234441, MolPort-005-945-609
Chemical structure information
SMILES:
CC1C(OC(C1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2InChI:
InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3InChIKey:
QFUXQRHAJWXPGP-UHFFFAOYSA-NDeepSMILES:
CCCOCC5C))cccccc6)OCO5))))))))))cccccc6)OCO5Functional groups:
COC, c1cOCO1
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1cc2c(cc1C1CCC(c3ccc4c(c3)OCO4)O1)OCO2Scaffold Graph/Node level:
C1OC2CCC(C3CCC(C4CCC5OCOC5C4)O3)CC2O1Scaffold Graph level:
C1CC2CCC(C3CCC(C4CCC5CCCC5C4)C3)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Furanoid lignans
ClassyFire Subclass: Tetrahydrofuran lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Furanoid lignans
NP-Likeness score: 0.781
Chemical structure download