Summary

IMPPAT Phytochemical identifier: IMPHY012556

Phytochemical name: Argentine

Synonymous chemical names:
argentine

External chemical identifiers:
CID:442941, ZINC:ZINC000100900255

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Chemical structure information

SMILES:
O=C(N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1

InChI:
InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2/t15-,16-,17-,18-/m0/s1

InChIKey:
AILDTIZEPVHXBF-XSLAGTTESA-N

DeepSMILES:
O=CNC[C@@H]C[C@@H]C6)cnC6)c=O)ccc6)))))))))))NC[C@@H]C[C@@H]C6)cnC6)c=O)ccc6

Functional groups:
CN(C)C(=O)N(C)C, c=O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(N1CC2CC(C1)c1cccc(=O)n1C2)N1CC2CC(C1)c1cccc(=O)n1C2

Scaffold Graph/Node level:
OC(N1CC2CC(C1)C1CCCC(O)N1C2)N1CC2CC(C1)C1CCCC(O)N1C2

Scaffold Graph level:
CC1CCCC2C3CC(CC(C(C)C4CC5CC(C4)C4CCCC(C)C4C5)C3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Cytisine and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.378

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Chemical structure download