Summary

IMPPAT Phytochemical identifier: IMPHY005090

Phytochemical name: Crosemperine

Synonymous chemical names:
crosemperine

External chemical identifiers:
CID:169196

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Chemical structure information

SMILES:
CC([C@H]1C(=O)O[C@@H]2CC[N@+]3([C@]2(O)C(=CC3)COC(=O)[C@]([C@H]1C)(C)O)C)C

InChI:
InChI=1S/C19H30NO6/c1-11(2)15-12(3)18(4,23)17(22)25-10-13-6-8-20(5)9-7-14(19(13,20)24)26-16(15)21/h6,11-12,14-15,23-24H,7-10H2,1-5H3/q+1/t12-,14+,15+,18+,19-,20-/m0/s1

InChIKey:
LCOIDUGPENFNRP-DMYWNUKNSA-N

DeepSMILES:
CC[C@H]C=O)O[C@@H]CC[N@+][C@]5O)C=CC5))COC=O)[C@][C@H]%14C))C)O)))))))C))))))))C

Functional groups:
CC1=CC[N@+](C)(C)[C@]1(C)O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(=O)OC2CC[NH+]3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCC(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.058

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Chemical structure download