Summary

IMPPAT Phytochemical identifier: IMPHY000208

Phytochemical name: Balfourine

Synonymous chemical names:
balfourine

External chemical identifiers:
CID:102150082, ZINC:ZINC000255245957

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Chemical structure information

SMILES:
COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(c(c3)OC)OC)(C=C2)O)O)[C@H](C[C@H]1O)OC

InChI:
InChI=1S/C33H45NO10/c1-7-34-15-30(16-39-2)21(35)13-22(42-5)33-18-14-31(37)10-11-32(38,24(27(33)34)25(43-6)26(30)33)23(18)28(31)44-29(36)17-8-9-19(40-3)20(12-17)41-4/h8-12,18,21-28,35,37-38H,7,13-16H2,1-6H3/t18-,21-,22+,23-,24+,25+,26-,27-,28-,30+,31-,32-,33+/m1/s1

InChIKey:
NJYZKZQUSDVDQW-JLONTHJPSA-N

DeepSMILES:
COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)OC)))OC)))))))))C=C7))O)))))O)))))[C@H]C[C@H]8O)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2C=CC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1

Scaffold Graph level:
CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 2.348

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Chemical structure download