Summary

IMPPAT Phytochemical identifier: IMPHY013255

Phytochemical name: Boennin

Synonymous chemical names:
boennin

External chemical identifiers:
CID:15380215, ZINC:ZINC000013378572

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Chemical structure information

SMILES:
COc1ccc2c(c1Oc1c(O)cc(c3c1oc(=O)cc3)O)oc(=O)cc2

InChI:
InChI=1S/C19H12O8/c1-24-13-5-2-9-3-6-14(22)25-16(9)19(13)27-18-12(21)8-11(20)10-4-7-15(23)26-17(10)18/h2-8,20-21H,1H3

InChIKey:
UOWOBKCJCCNEOP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OccO)cccc6oc=O)cc6))))))O)))))))oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(Oc3cccc4ccc(=O)oc34)c2o1

Scaffold Graph/Node level:
OC1CCC2CCCC(OC3CCCC4CCC(O)OC43)C2O1

Scaffold Graph level:
CC1CCC2CCCC(CC3CCCC4CCC(C)CC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.126

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Chemical structure download