Summary

IMPPAT Phytochemical identifier: IMPHY005777

Phytochemical name: Tanacetin

Synonymous chemical names:
tanacetin

External chemical identifiers:
CID:20055042, ChEBI:173151, ZINC:ZINC000197875605, FDASRS:3JZ8COC2DK

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@H](C1=C)CC[C@@]1([C@]2(O)C(=C)CC[C@H]1O)C

InChI:
InChI=1S/C15H20O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3/t10-,11+,12-,14-,15-/m0/s1

InChIKey:
CFUWPZZLCJXNSQ-XXUMUBMXSA-N

DeepSMILES:
O=CO[C@H][C@H]C5=C))CC[C@@][C@]6O)C=C)CC[C@H]6O))))))C

Functional groups:
C=C(C)C, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1CCCC(=C)C12

Scaffold Graph/Node level:
CC1CCCC2CCC3C(C)C(O)OC3C12

Scaffold Graph level:
CC1CC2C(CCC3CCCC(C)C32)C1C

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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: 3.23

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Chemical structure download