Summary

IMPPAT Phytochemical identifier: IMPHY011661

Phytochemical name: Marmesin

Synonymous chemical names:
(+)-marmesin, marmesin, marmesin, (+)-, marmesin,(+)-

External chemical identifiers:
CID:334704, ChEMBL:CHEMBL442813, ChEBI:6695, ZINC:ZINC000000051924, FDASRS:H5D33D6K5D, SureChEMBL:SCHEMBL12062107, MolPort-002-321-244

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2)C[C@H](O1)C(O)(C)C

InChI:
InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1

InChIKey:
FWYSBEAFFPBAQU-LBPRGKRZSA-N

DeepSMILES:
O=ccccco6)cccc6)C[C@H]O5)CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC3

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.994

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Chemical structure download