Summary

IMPPAT Phytochemical identifier: IMPHY010484

Phytochemical name: Para-aspidin

Synonymous chemical names:
para-aspidin

Chemical structure information

SMILES:
CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C(=O)CCC)c(c(c1OC)C)O

InChI:
InChI=1S/C25H32O8/c1-7-9-15(26)17-19(28)12(3)22(33-6)13(20(17)29)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3

InChIKey:
RHHXCNHESMAVTJ-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC=O)CCC))))ccc6OC)))C))O

Functional groups:
CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(Cc2ccccc2)=CC1

Scaffold Graph/Node level:
OC1CCC(CC2CCCCC2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Dimeric phloroglucinols

NP-Likeness score: 1.748

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Chemical structure download