Summary

IMPPAT Phytochemical identifier: IMPHY009442

Phytochemical name: Myrsellinol

Synonymous chemical names:
myrsellinol

External chemical identifiers:
CID:188481

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Chemical structure information

SMILES:
CC(=CCc1c(OCC(C(O)(C)C)O)ccc2c1oc(=O)cc2)C

InChI:
InChI=1S/C19H24O5/c1-12(2)5-8-14-15(23-11-16(20)19(3,4)22)9-6-13-7-10-17(21)24-18(13)14/h5-7,9-10,16,20,22H,8,11H2,1-4H3

InChIKey:
WCRIXDCUKSRGRM-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCCCO)C)C))O))))cccc6oc=O)cc6))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.858

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Chemical structure download