Summary

IMPPAT Phytochemical identifier: IMPHY001346

Phytochemical name: 12-Bromo-19,20-dihydroakuammicine

Synonymous chemical names:
12-bromo-19,20-dihydroakuammicine

External chemical identifiers:
CID:102494047

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Chemical structure information

SMILES:
CC[C@@H]1CN2CCC34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1Br)C(=O)OC

InChI:
InChI=1S/C20H23BrN2O2/c1-3-11-10-23-8-7-20-13-5-4-6-14(21)17(13)22-18(20)16(19(24)25-2)12(11)9-15(20)23/h4-6,11-12,15,22H,3,7-10H2,1-2H3/t11-,12+,15+,20?/m1/s1

InChIKey:
BEXFFFOCSSEUMG-SDPVTAKPSA-N

DeepSMILES:
CC[C@@H]CNCCC[C@@H]5C[C@@H]9C=C6Ncc9cccc6Br)))))))))C=O)OC

Functional groups:
CN(C)C, cBr, cNC(C)=C(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CCC1CC23

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CC3CCN4CCC12C4C3

Scaffold Graph level:
C1CCC2C(C1)CC1CC3CCC4CCC12C4C3

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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: Corynanthe type, Strychnos type

NP-Likeness score: 1.525

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Chemical structure download