Summary

IMPPAT Phytochemical identifier: IMPHY010177

Phytochemical name: Bannucine

Synonymous chemical names:
bannucine

External chemical identifiers:
CID:132599667

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Chemical structure information

SMILES:
COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2cc(c(c1)OC)[C@H]1CCC(=O)N1)CC3

InChI:
InChI=1S/C29H37N3O7/c1-6-27-10-7-12-32-13-11-28(23(27)32)18-14-17(19-8-9-22(34)30-19)21(37-4)15-20(18)31(3)24(28)29(36,26(35)38-5)25(27)39-16(2)33/h7,10,14-15,19,23-25,36H,6,8-9,11-13H2,1-5H3,(H,30,34)/t19-,23+,24-,25-,27-,28-,29+/m1/s1

InChIKey:
BJJHBAPHTDPFRO-KSITUEMLSA-N

DeepSMILES:
COC=O)[C@@]O)[C@H]OC=O)C)))[C@]CC))C=CCN[C@@H]6[C@@][C@H]%10NC)cc5cccc6)OC)))[C@H]CCC=O)N5)))))))))))CC5

Functional groups:
CC(=O)NC, CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(c2ccc3c(c2)C24CCN5CC=CC(CCC2N3)C54)N1

Scaffold Graph/Node level:
OC1CCC(C2CCC3NC4CCC5CCCN6CCC4(C3C2)C56)N1

Scaffold Graph level:
CC1CCC(C2CCC3CC4CCC5CCCC6CCC4(C3C2)C56)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Plumeran-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.021

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Chemical structure download