Summary

IMPPAT Phytochemical identifier: IMPHY000510

Phytochemical name: Bargustanine

Synonymous chemical names:
bargustanine

Chemical structure information

SMILES:
COc1cc2CCN([C@H](c2c(c1O)Oc1cc2CN(C)CCc2cc1OC)[C@@H](c1ccc(c(c1)O)O)O)C

InChI:
InChI=1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3/t26-,27-/m1/s1

InChIKey:
AYINLWLMPMZNKE-KAYWLYCHSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))OcccCNC)CCc6cc%10OC)))))))))))))))[C@@H]cccccc6)O))O)))))O)))C

Functional groups:
CN(C)C, CO, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3cccc(Oc4ccc5c(c4)CNCC5)c32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCC(OC4CCC5CCNCC5C4)C32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC(CC4CCC5CCCCC5C4)C32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.861

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Chemical structure download