Summary

IMPPAT Phytochemical identifier: IMPHY008442

Phytochemical name: Isoethuliacoumarin B

Synonymous chemical names:
isoethuliacoumarin b

External chemical identifiers:
CID:15376404, ZINC:ZINC000014559646

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Chemical structure information

SMILES:
C=C[C@@]1(C)C[C@]2(Oc3c1c(=O)oc1c3c(C)ccc1)OC([C@@H]2O)(C)C

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

InChIKey:
WEPZBXOVWNYLTR-IHPCNDPISA-N

DeepSMILES:
C=C[C@@]C)C[C@]Occ6c=O)occ6cC)ccc6)))))))))))OC[C@@H]4O))C)C

Functional groups:
C=CC, CO, c=O, cO[C@]1(C)CCO1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2c1CCC1(CCO1)O2

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3(CCO3)CCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3(CCC3)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: 1.669

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Chemical structure download