Summary

IMPPAT Phytochemical identifier: IMPHY005321

Phytochemical name: 6-O-(2-Methyl)-butyrylhelenalin

Synonymous chemical names:
6-o-2-methyl-butyrylhelenalin

External chemical identifiers:
CID:185367, MolPort-047-145-348

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Chemical structure information

SMILES:
CCC(C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)C2=C)C

InChI:
InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h7-8,10-11,13-14,16-17H,4,6,9H2,1-3,5H3/t10?,11-,13+,14-,16-,17+,20+/m1/s1

InChIKey:
IFEHNUQNAATZSJ-GUAFMPNVSA-N

DeepSMILES:
CCCC=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)C5=C)))))))))C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3C=CC(=O)C3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(O)C3CC21

Scaffold Graph level:
CC1CC2CCC3CCC(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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.355

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Chemical structure download