Summary

IMPPAT Phytochemical identifier: IMPHY005511

Phytochemical name: Bruceine I

Synonymous chemical names:
bruceine i

External chemical identifiers:
CID:21126551

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Chemical structure information

SMILES:
CCOC(=O)[C@@]12OC[C@]34[C@H]2CC(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O

InChI:
InChI=1S/C22H28O9/c1-4-29-19(28)22-12-6-14(24)31-13-5-10-9(2)15(25)11(23)7-20(10,3)17(16(26)18(22)27)21(12,13)8-30-22/h10,12-13,16-18,25-27H,4-8H2,1-3H3/t10-,12+,13+,16+,17+,18-,20-,21+,22-/m0/s1

InChIKey:
CMVMKMSNNMBUMZ-UTQVZMMYSA-N

DeepSMILES:
CCOC=O)[C@]OC[C@@][C@H]5CC=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5

Scaffold Graph/Node level:
OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5

Scaffold Graph level:
CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5

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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: 3.468

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Chemical structure download