Summary

IMPPAT Phytochemical identifier: IMPHY015944

Phytochemical name: Tanaparthin-alpha-peroxide

Synonymous chemical names:
tanaparthin-alpha-peroxide

External chemical identifiers:
CID:14219461

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Chemical structure information

SMILES:
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@]13[C@@H]2[C@@](C)(OO1)C=C3)(C)O

InChI:
InChI=1S/C15H18O5/c1-8-9-4-5-14(3,17)15-7-6-13(2,19-20-15)11(15)10(9)18-12(8)16/h6-7,9-11,17H,1,4-5H2,2-3H3/t9-,10-,11-,13-,14+,15-/m0/s1

InChIKey:
ZTOKBJPHHAIUKE-ABVBFRSVSA-N

DeepSMILES:
C=CC=O)O[C@H][C@H]5CC[C@@][C@][C@@H]7[C@@]C)OO5))C=C5)))))C)O

Functional groups:
C=C1CCOC1=O, CC=CC, CO, COOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC13CCC(OO1)C23

Scaffold Graph level:
CC1CC2C(CCCC34CCC(CC3)C24)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: Guaiane sesquiterpenoids

NP-Likeness score: 3.539

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Chemical structure download