Summary

IMPPAT Phytochemical identifier: IMPHY012154

Phytochemical name: Margaspidin

Synonymous chemical names:
margaspidin

External chemical identifiers:
CID:15854

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Chemical structure information

SMILES:
CCCC(=O)c1c(O)c(Cc2c(O)c(C(=O)CCC)c(c(c2OC)C)O)c(c(c1O)C)O

InChI:
InChI=1S/C24H30O8/c1-6-8-15(25)17-20(28)11(3)19(27)13(22(17)30)10-14-23(31)18(16(26)9-7-2)21(29)12(4)24(14)32-5/h27-31H,6-10H2,1-5H3

InChIKey:
QWRNQLIWXKNUNM-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cCccO)cC=O)CCC))))ccc6OC)))C))O))))))ccc6O))C))O

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Diphenylmethanes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Dimeric phloroglucinols

NP-Likeness score: 1.134

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Chemical structure download