Summary

IMPPAT Phytochemical identifier: IMPHY001197

Phytochemical name: Bruceine G

Synonymous chemical names:
bruceine g

External chemical identifiers:
CID:102059835, ZINC:ZINC000255200949

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Chemical structure information

SMILES:
O=C1C=C(C)[C@H]2[C@@](C1)(C)[C@H]1[C@@H](O)[C@H](O)[C@@]3([C@H]4[C@@]1([C@@H]([C@@H]2O)OC(=O)[C@@H]4O)CO3)C

InChI:
InChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14+,15+,16-,18+,19+,20-/m1/s1

InChIKey:
BTMQZYLHKCMAJQ-FMSQRDJMSA-N

DeepSMILES:
O=CC=CC)[C@H][C@@]C6)C)[C@H][C@@H]O)[C@H]O)[C@@][C@H][C@@]6[C@@H][C@@H]%10O))OC=O)[C@@H]6O)))))CO5))))C

Functional groups:
CC(=O)C=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: 3.344

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Chemical structure download