Summary

IMPPAT Phytochemical identifier: IMPHY004617

Phytochemical name: Bruceantin

Synonymous chemical names:
bruceantin

External chemical identifiers:
CID:5281304, ChEMBL:CHEMBL509895, ChEBI:3188, ZINC:ZINC000030726685, FDASRS:S3NW88DI4T, SureChEMBL:SCHEMBL16742407, MolPort-042-652-680

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Chemical structure information

SMILES:
COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(C)C)C)C(=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/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1

InChIKey:
IRQXZTBHNKVIRL-GOTQHHPNSA-N

DeepSMILES:
COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)/C=C/CC)C))C)))))C=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:
C/C(C)=C/C(=O)OC, CC(=O)C(O)=C(C)C, 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: 3.601

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Chemical structure download