Summary

IMPPAT Phytochemical identifier: IMPHY006759

Phytochemical name: Isoethuliacoumarin A

Synonymous chemical names:
isoethuliacoumarin a

External chemical identifiers:
CID:101642676, ZINC:ZINC000006071791

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Chemical structure information

SMILES:
C=C[C@@]1(C)C[C@](O)(Oc2c1c(=O)oc1c2c(C)ccc1)[C@H](C(=C)C)O

InChI:
InChI=1S/C20H22O5/c1-6-19(5)10-20(23,17(21)11(2)3)25-16-14-12(4)8-7-9-13(14)24-18(22)15(16)19/h6-9,17,21,23H,1-2,10H2,3-5H3/t17-,19-,20-/m0/s1

InChIKey:
LJPDNHJFYBWMCF-IHPCNDPISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2c1CCCO2

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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: 1.516

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Chemical structure download