Summary

IMPPAT Phytochemical identifier: IMPHY011531

Phytochemical name: [(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-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:
benzaconine, benzoylaconine

External chemical identifiers:
CID:102004487, MolPort-039-052-348

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Chemical structure information

SMILES:
COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2C(OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC

InChI:
InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21?,22?,23-,24-,25+,26-,27+,29+,30-,31+,32-/m1/s1

InChIKey:
DHJXZSFKLJCHLH-AGZZDVASSA-N

DeepSMILES:
COC[C@]CNCC))[C@H][C@][C@@H]6COC))C5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))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: 2.946

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Chemical structure download