Summary

IMPPAT Phytochemical identifier: IMPHY013630

Phytochemical name: Falconerine

Synonymous chemical names:
falconerine

External chemical identifiers:
CID:101712969, ZINC:ZINC000255284999

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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@@H]([C@@H]3OC(=O)c3ccc(c(c3)OC)OC)[C@H](C2)OC)O)[C@H](C[C@H]1O)OC

InChI:
InChI=1S/C34H49NO10/c1-8-35-15-32(16-39-2)23(36)13-24(43-6)34-19-12-18-22(42-5)14-33(38,26(30(34)35)28(44-7)29(32)34)25(19)27(18)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-11,18-19,22-30,36,38H,8,12-16H2,1-7H3/t18-,19-,22+,23-,24+,25-,26+,27+,28+,29-,30-,32+,33-,34+/m1/s1

InChIKey:
YQJDNGKZSGEVPS-REOVHRQNSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2CCC3C4CC5C6CCCC5(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: 2.709

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Chemical structure download