Summary

IMPPAT Phytochemical identifier: IMPHY002266

Phytochemical name: [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Synonymous chemical names:
ludaconitine

External chemical identifiers:
CID:101426137, ZINC:ZINC000255274877

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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)c3ccccc3)([C@H](C2)OC)O)O)[C@H](C[C@H]1O)OC

InChI:
InChI=1S/C32H45NO9/c1-6-33-15-29(16-38-2)19(34)12-20(39-3)32-18-13-30(36)21(40-4)14-31(37,23(26(32)33)24(41-5)25(29)32)22(18)27(30)42-28(35)17-10-8-7-9-11-17/h7-11,18-27,34,36-37H,6,12-16H2,1-5H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27-,29+,30+,31-,32+/m1/s1

InChIKey:
WCJLKJORIRSXRT-QJPGOXMJSA-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)))))))))[C@H]C7)OC)))O)))))O)))))[C@H]C[C@H]8O)))OC

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

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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: 2.841

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Chemical structure download