Summary

IMPPAT Phytochemical identifier: IMPHY002405

Phytochemical name: Aliarin

Synonymous chemical names:
aliarin

Chemical structure information

SMILES:
OCC(CCc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C

InChI:
InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3

InChIKey:
VLVYYPSDJMDDBM-UHFFFAOYSA-N

DeepSMILES:
OCCCCcccccc6O))))cocccO)ccc6c=O)c%10OC)))))O))OC)))))))))))))C

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.676

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Chemical structure download