Summary

IMPPAT Phytochemical identifier: IMPHY002535

Phytochemical name: Erivanin

Synonymous chemical names:
erivanin, erivanin (a sesquiterpene lactone)

External chemical identifiers:
CID:14021308, ChEMBL:CHEMBL482833, ZINC:ZINC000005534517

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Chemical structure information

SMILES:
O[C@@H]1C[C@H](O)[C@]2([C@H](C1=C)[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C

InChI:
InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12+,13-,15-/m0/s1

InChIKey:
PFDGLXOOSQNAKH-JADMEOHCSA-N

DeepSMILES:
O[C@@H]C[C@H]O)[C@][C@H]C6=C))[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C

Functional groups:
C=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCC3CC(=O)OC3C12

Scaffold Graph/Node level:
CC1CCCC2CCC3CC(O)OC3C12

Scaffold Graph level:
CC1CC2CCC3CCCC(C)C3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.564

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Chemical structure download