Summary

IMPPAT Phytochemical identifier: IMPHY002437

Phytochemical name: [(1S,2R,3S,6S,9R,10S,11R,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate

Synonymous chemical names:
8-acetylheterophyllisine

External chemical identifiers:
CID:101712568

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Chemical structure information

SMILES:
CO[C@H]1CC[C@@]2([C@@H]3[C@]41[C@H](N(C2)CC)[C@H](C3)[C@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)OC(=O)C)C

InChI:
InChI=1S/C24H35NO5/c1-5-25-12-22(3)8-7-18(28-4)24-15-10-14-6-9-23(30-13(2)26,19(15)21(27)29-14)16(20(24)25)11-17(22)24/h14-20H,5-12H2,1-4H3/t14-,15+,16-,17+,18-,19+,20+,22-,23+,24+/m0/s1

InChIKey:
IYIKMJOMHPPBMO-ZXKBKIHHSA-N

DeepSMILES:
CO[C@H]CC[C@@][C@@H][C@@]6[C@H]NC6)CC)))[C@H]C5)[C@][C@@H][C@H]6C[C@H]CC7))OC6=O)))))))OC=O)C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6

Scaffold Graph/Node level:
OC1OC2CCC3C4CC5C6CCCC5(C(C2)C13)C4NC6

Scaffold Graph level:
CC1CC2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolidines

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.396

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Chemical structure download