Summary

IMPPAT Phytochemical identifier: IMPHY000860

Phytochemical name: Clausmarin A

Synonymous chemical names:
clausmarin a

External chemical identifiers:
CID:49940

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Chemical structure information

SMILES:
C=CC(c1cc2cc3CC4OC(CCC4(Oc3cc2oc1=O)C)C(O)(C)C)(C)C

InChI:
InChI=1S/C24H30O5/c1-7-22(2,3)16-11-14-10-15-12-20-24(6,9-8-19(28-20)23(4,5)26)29-18(15)13-17(14)27-21(16)25/h7,10-11,13,19-20,26H,1,8-9,12H2,2-6H3

InChIKey:
KQYZOQQWBTXSDF-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccCCOCCCC6Oc%10cc%14oc%18=O)))))))C))))CO)C)C)))))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OC1CCCOC1C3

Scaffold Graph/Node level:
OC1CCC2CC3CC4OCCCC4OC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CC4CCCCC4CC3CC2C1

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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: 2.457

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Chemical structure download