Summary

IMPPAT Phytochemical identifier: IMPHY010231

Phytochemical name: [(2S,3R,4R,5S,6S,7S,8R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-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:
deoxyaconitine

External chemical identifiers:
CID:197019

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Chemical structure information

SMILES:
COC[C@]12CCC(C34[C@@H]2C(OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@@H]4C[C@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC

InChI:
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21?,22+,23?,24?,25+,26?,27-,28+,29-,31-,32-,33?,34+/m0/s1

InChIKey:
PHASMOUKYDUAOZ-GWGMZENKSA-N

DeepSMILES:
COC[C@@]CCCC[C@@H]6COC))CC5NC%11)CC))))[C@@][C@@H][C@@H]7C[C@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))OC=O)C))))))))OC

Functional groups:
CC(=O)OC, 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: 3.048

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Chemical structure download