Summary

IMPPAT Phytochemical identifier: IMPHY001049

Phytochemical name: Angustibalin

Synonymous chemical names:
helenalin acetate

External chemical identifiers:
CID:442142, ChEMBL:CHEMBL486196, ChEBI:2723, SureChEMBL:SCHEMBL509228

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Chemical structure information

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

InChI:
InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1

InChIKey:
DCNRYQODUSSOKC-HKHYKUHTSA-N

DeepSMILES:
CC=O)O[C@H][C@H][C@H]OC=O)C5=C))))C[C@H][C@H][C@@]7C)C=O)C=C5)))))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: 3.72

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Chemical structure download