Summary

IMPPAT Phytochemical identifier: IMPHY010717

Phytochemical name: Nodifloridin B

Synonymous chemical names:
nodifloridin b, nodiflorin b-lactose

Chemical structure information

SMILES:
COc1c(O)c(C(=O)/C=C/C=C/C=CC(=O)O)c(c(c1O)CCCCCC(=O)O)O

InChI:
InChI=1S/C21H24O9/c1-30-21-19(28)13(9-5-4-8-12-16(25)26)18(27)17(20(21)29)14(22)10-6-2-3-7-11-15(23)24/h2-3,6-7,10-11,27-29H,4-5,8-9,12H2,1H3,(H,23,24)(H,25,26)/b3-2+,10-6+,11-7-

InChIKey:
CBVZKEVESCFLRS-UPLAUGARSA-N

DeepSMILES:
COccO)cC=O)/C=C/C=C/C=CC=O)O)))))))))ccc6O))CCCCCC=O)O))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenetriols and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 1.395

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Chemical structure download