Summary

IMPPAT Phytochemical identifier: IMPHY013644

Phytochemical name: Cycloethuliacoumarin

Synonymous chemical names:
cycloethuliacoumarin

External chemical identifiers:
CID:102316529

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Chemical structure information

SMILES:
C=C[C@@]1(C)C[C@@]2(OCC3(C2O3)C)Oc2c1c(=O)oc1c2c(C)ccc1

InChI:
InChI=1S/C20H20O5/c1-5-18(3)9-20(17-19(4,25-17)10-22-20)24-15-13-11(2)7-6-8-12(13)23-16(21)14(15)18/h5-8,17H,1,9-10H2,2-4H3/t17?,18-,19?,20+/m0/s1

InChIKey:
AWNULKZWGIHZJH-ZUPWUQBJSA-N

DeepSMILES:
C=C[C@@]C)C[C@@]OCCC5O3))C))))Occ6c=O)occ6cC)ccc6

Functional groups:
C=CC, c=O, cO[C@@]1(C)OCC2(C)OC21, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2c1CCC1(OCC3OC31)O2

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3(CCC12)OCC1OC13

Scaffold Graph level:
CC1CC2CCCCC2C2CC3(CCC4CC43)CCC12

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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: 2.064

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Chemical structure download