Summary

IMPPAT Phytochemical identifier: IMPHY002080

Phytochemical name: Isotelekin

Synonymous chemical names:
isotelekin

External chemical identifiers:
CID:12304585, ChEMBL:CHEMBL2332641, ZINC:ZINC000028537107

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Chemical structure information

SMILES:
O[C@@H]1CC[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C

InChI:
InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15-/m1/s1

InChIKey:
XIUXHZFELXEHSK-WPLOAARJSA-N

DeepSMILES:
O[C@@H]CC[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)C5=C))))))))C

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: 3.692

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Chemical structure download