Summary

IMPPAT Phytochemical identifier: IMPHY010180

Phytochemical name: Bisnordihydrotoxyferine

Synonymous chemical names:
bisnordihydrotoxiferine

External chemical identifiers:
CID:21628627, ChEMBL:CHEMBL403151

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Chemical structure information

SMILES:
C/C=C1/CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6N(CC5)C/C/1=C/C

InChI:
InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21-,28-22-/t25-,26-,33-,34-,35-,36-,37+,38+/m0/s1

InChIKey:
XISKMNBBUQQBBE-SWFQZPKUSA-N

DeepSMILES:
C/C=C/CNCC[C@@][C@@H]5C[C@@H]/9C=CNcccccc6[C@@][C@@H]9C=CN[C@H]%19%15)cc%20cccc6))))))))[C@H]C[C@@H]6NCC9))C/C/6=C/C

Functional groups:
C/C=C(/C)C, CN(C)C, cN(C)/C=C(/C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34c5ccccc5N5C=C6C7CC8N(CCC89c8ccccc8N(C=C(C1CC23)C54)C69)CC7=C

Scaffold Graph/Node level:
CC1CN2CCC34C5CCCCC5N5CC6C7CC8N(CCC89C8CCCCC8N(CC(C1CC23)C54)C69)CC7C

Scaffold Graph level:
CC1CC2CCC34C2CC1C1CC2C5CCCCC5C56CCC7CC(C)C(CC75)C(CC(C5CCCCC53)C14)C26

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Strychnos type

NP-Likeness score: 1.368

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Chemical structure download