Summary

IMPPAT Phytochemical identifier: IMPHY010847

Phytochemical name: Falconericine

Synonymous chemical names:
falconericine

Chemical structure information

SMILES:
COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccc(c(c2)OC)OC)[C@H](C1)OC)OC(=O)C)OC

InChI:
InChI=1S/C36H51NO10/c1-9-37-17-34(18-40-3)13-12-26(44-7)36-22-15-21-25(43-6)16-35(47-19(2)38,28(32(36)37)30(45-8)31(34)36)27(22)29(21)46-33(39)20-10-11-23(41-4)24(14-20)42-5/h10-11,14,21-22,25-32H,9,12-13,15-18H2,1-8H3/t21-,22-,25+,26+,27-,28+,29+,30+,31-,32?,34+,35-,36+/m1/s1

InChIKey:
OAEWQXOVIJBDNO-BFTBLJQHSA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)cccccc6)OC)))OC)))))))))[C@H]C7)OC)))))))OC=O)C))))))))OC

Functional groups:
CC(=O)OC, CN(C)C, 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: 2.686

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Chemical structure download