Summary

IMPPAT Phytochemical identifier: IMPHY002081

Phytochemical name: Brucein E

Synonymous chemical names:
brucein e, bruceine e

External chemical identifiers:
CID:122785

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Chemical structure information

SMILES:
O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@H](O)[C@]3([C@]4([C@@]1([C@@H](C2)OC(=O)[C@@H]4O)CO3)O)C

InChI:
InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1

InChIKey:
ZBXITHPYBBXZRG-ZOKABGNJSA-N

DeepSMILES:
O[C@H]C=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@H]O)[C@][C@][C@@]6[C@@H]C%10)OC=O)[C@@H]6O)))))CO5)))O))C

Functional groups:
CC(C)=CC, CO, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4C5CCC=CC5CC(O1)C24CO3

Scaffold Graph/Node level:
OC1CC2C3CCC4C5CCCCC5CC(O1)C24CO3

Scaffold Graph level:
CC1CC2CC3CCCCC3C3CCC4CCC23C4C1

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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: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.833

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Chemical structure download