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

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Chemical structure information

SMILES:
CC1C(OC(C1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

InChI:
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,9-10H2,1-2H3

InChIKey:
QFUXQRHAJWXPGP-UHFFFAOYSA-N

DeepSMILES:
CCCOCC5C))cccccc6)OCO5))))))))))cccccc6)OCO5

Functional groups:
COC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1C1CCC(c3ccc4c(c3)OCO4)O1)OCO2

Scaffold Graph/Node level:
C1OC2CCC(C3CCC(C4CCC5OCOC5C4)O3)CC2O1

Scaffold Graph level:
C1CC2CCC(C3CCC(C4CCC5CCCC5C4)C3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire 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

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Chemical structure download