Summary

IMPPAT Phytochemical identifier: IMPHY009421

Phytochemical name: Telekin

Synonymous chemical names:
eudesmanolide, telekin

External chemical identifiers:
CID:12443309, ChEMBL:CHEMBL406233, ZINC:ZINC000029133928, MolPort-023-274-350

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@@H](C1=C)C[C@@]1([C@](C2)(C)CCCC1=C)O

InChI:
InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3/t11-,12-,14-,15-/m1/s1

InChIKey:
LIDPBIULZNRIJE-QHSBEEBCSA-N

DeepSMILES:
O=CO[C@H][C@@H]C5=C))C[C@@][C@]C6)C)CCCC6=C))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC3OC(=O)C(=C)C3CC12

Scaffold Graph/Node level:
CC1CCCC2CC3OC(O)C(C)C3CC12

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3CC2C1C

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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: 3.394

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Chemical structure download