Summary

IMPPAT Phytochemical identifier: IMPHY013122

Phytochemical name: Fragransin B2

Synonymous chemical names:
fragransin b1, fragransin b2

External chemical identifiers:
CID:13870574, ChEBI:175232

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)C1OC(C(C1C)C)c1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3

InChIKey:
CAUANPLJFMVCHO-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC))))COCCC5C))C))cccOC))ccc6)OC)))O

Functional groups:
COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC(c3ccccc3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC(C3CCCCC3)O2)CC1

Scaffold Graph level:
C1CCC(C2CCC(C3CCCCC3)C2)CC1

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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: 0.864

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Chemical structure download