Summary

IMPPAT Phytochemical identifier: IMPHY007159

Phytochemical name: Acetylbarlerin

Synonymous chemical names:
acetylbarlerin

External chemical identifiers:
CID:6453480

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Chemical structure information

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

InChI:
InChI=1S/C21H30O13/c1-8(23)31-11-5-21(3,34-9(2)24)14-13(11)10(18(28)29-4)7-30-19(14)33-20-17(27)16(26)15(25)12(6-22)32-20/h7,11-17,19-20,22,25-27H,5-6H2,1-4H3/t11-,12+,13+,14-,15+,16-,17+,19+,20-,21-/m0/s1

InChIKey:
RWVBOALDCWZGDK-YHYLEVARSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]OC=C[C@H][C@@H]6[C@@]C)OC=O)C)))C[C@@H]5OC=O)C))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CO, COC(=O)C1=CO[C@H](O[C@@H](C)OC)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.748

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Chemical structure download