Summary

IMPPAT Phytochemical identifier: IMPHY011430

Phytochemical name: Securinol A

Synonymous chemical names:
securinol a

External chemical identifiers:
CID:124355873, ZINC:ZINC000014695361

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Chemical structure information

SMILES:
O=C1C=C2[C@]3(O1)C[C@H]([C@H](C2)N1[C@@H]3CCCC1)O

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

InChIKey:
SVHWKXNNRMAUAN-SBFPOUOMSA-N

DeepSMILES:
O=CC=C[C@]O5)C[C@H][C@H]C6)N[C@@H]6CCCC6)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CC3CCC2(O1)C1CCCCN31

Scaffold Graph/Node level:
OC1CC2CC3CCC2(O1)C1CCCCN31

Scaffold Graph level:
CC1CC2CC3CCC2(C1)C1CCCCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 2.606

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Chemical structure download