Summary

IMPPAT Phytochemical identifier: IMPHY013688

Phytochemical name: Fragransin D3

Synonymous chemical names:
fragransin d3

External chemical identifiers:
CID:131751451, ChEBI:175947

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C1OC(C(C1C)C)c1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3

InChIKey:
AGYZMBXYRZJNNA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))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: 0.956

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Chemical structure download