Summary

IMPPAT Phytochemical identifier: IMPHY004890

Phytochemical name: Clausarin

Synonymous chemical names:
clausarin

External chemical identifiers:
CID:5315945, ChEMBL:CHEMBL158198, ZINC:ZINC000014927453, SureChEMBL:SCHEMBL3366447, MolPort-005-944-760

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Chemical structure information

SMILES:
C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)c(c2)C(C=C)(C)C)O)(C)C

InChI:
InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-18(25)14-11-12-24(7,8)28-20(14)17(23(5,6)10-2)19(15)27-21(16)26/h9-13,25H,1-2H2,3-8H3

InChIKey:
LMEKIDFKWUPZGE-UHFFFAOYSA-N

DeepSMILES:
C=CCccOCC)C)C=Cc6ccc%10oc=O)cc6)CC=C))C)C)))))))O)))))))))C)C

Functional groups:
C=CC, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC=C3

Scaffold Graph/Node level:
OC1CCC2CC3CCCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCCC3CC2C1

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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, Simple coumarins

NP-Likeness score: 2.544

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Chemical structure download