Summary

IMPPAT Phytochemical identifier: IMPHY006264

Phytochemical name: 6-O-Tiglorylbutyrylhelenalin

Synonymous chemical names:
6-o-tigloyl-helenalin, 6-o-tigloylhelenalin

External chemical identifiers:
CID:6442202, ChEMBL:CHEMBL486397, ZINC:ZINC000014500968, MolPort-047-145-347

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Chemical structure information

SMILES:
C/C=C(/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/C20H24O5/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/h6-8,11,13-14,16-17H,4,9H2,1-3,5H3/b10-6+/t11-,13+,14-,16-,17+,20+/m1/s1

InChIKey:
IRVAQGHUDIVGEA-UZYNNVTJSA-N

DeepSMILES:
C/C=C/C=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/C=C(C)C(=O)OC, C=C1CCOC1=O, 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: 3.757

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Chemical structure download