Summary

IMPPAT Phytochemical identifier: IMPHY002057

Phytochemical name: Bruceine D

Synonymous chemical names:
brucein d, bruceine d

External chemical identifiers:
CID:122784, ChEMBL:CHEMBL477693, ZINC:ZINC000101188301

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Chemical structure information

SMILES:
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@H](O)[C@@H]([C@@]3(OC4)C)O)O)O)C)O

InChI:
InChI=1S/C20H26O9/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/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1

InChIKey:
JBDMZGKDLMGOFR-DFEKUIMESA-N

DeepSMILES:
CC=CC=O)[C@H][C@][C@H]6C[C@H]OC=O)[C@@H][C@@][C@@]6[C@@H]%10[C@@H]O)[C@@H][C@@]6OC7))C))O)))))O))O)))))))C))O

Functional groups:
CC(C)=CC(C)=O, 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: 3.874

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Chemical structure download