Summary

IMPPAT Phytochemical identifier: IMPHY013169

Phytochemical name: Junosmarin

Synonymous chemical names:
junosmarin

External chemical identifiers:
CID:14055878, ChEBI:175388

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Chemical structure information

SMILES:
CC(CC(=O)OC1C(O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C

InChI:
InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3

InChIKey:
GWZZKJQYTUFZHD-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCO)ccOC6C)C)))cccc6oc=O)cc6)))))))))))))))C

Functional groups:
CO, COC(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins

NP-Likeness score: 2.122

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Chemical structure download