Summary

IMPPAT Phytochemical identifier: IMPHY010765

Phytochemical name: Securinol B

Synonymous chemical names:
securinol b

Chemical structure information

SMILES:
O=C1C=C2C3(O1)CC([C@H](C2)O)N1C3CCCC1

InChI:
InChI=1S/C13H17NO3/c15-10-5-8-6-12(16)17-13(8)7-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H2/t9?,10-,11?,13?/m0/s1

InChIKey:
OHLFUILALUNTGR-CIYITXRRSA-N

DeepSMILES:
O=CC=CCO5)CC[C@H]C6)O))NC5CCCC6

Functional groups:
CC1=CC(=O)OC1, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3CC2(O1)C1CCCCN31

Scaffold Graph/Node level:
OC1CC2CCC3CC2(O1)C1CCCCN31

Scaffold Graph level:
CC1CC2CCC3CC2(C1)C1CCCCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 2.935

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Chemical structure download