Summary

IMPPAT Phytochemical identifier: IMPHY007011

Phytochemical name: Coronaridine

Synonymous chemical names:
coronaridine

External chemical identifiers:
CID:73489, ChEMBL:CHEMBL364613

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Chemical structure information

SMILES:
CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2

InChI:
InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1

InChIKey:
NVVDQMVGALBDGE-KSWFMABOSA-N

DeepSMILES:
CC[C@H]C[C@@H]CN[C@@H]6[C@]C6)C=O)OC)))c[nH]ccc5CC%10)))cccc6

Functional groups:
CN(C)C, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3

Scaffold Graph level:
C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ibogan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Iboga type

NP-Likeness score: 1.579

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Chemical structure download