Summary

IMPPAT Phytochemical identifier: IMPHY006400

Phytochemical name: Kopsine

Synonymous chemical names:
kopsine

External chemical identifiers:
CID:20054949, ZINC:ZINC000013814920, FDASRS:9999HLB81M

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Chemical structure information

SMILES:
COC(=O)N1c2ccccc2[C@]23[C@@]41CC[C@]15C[C@@]4(O)C(=O)[C@H]2CN([C@H]31)CCC5

InChI:
InChI=1S/C22H24N2O4/c1-28-18(26)24-15-6-3-2-5-13(15)22-14-11-23-10-4-7-19(17(22)23)8-9-21(22,24)20(27,12-19)16(14)25/h2-3,5-6,14,17,27H,4,7-12H2,1H3/t14-,17+,19-,20-,21-,22+/m1/s1

InChIKey:
YROYAGSZNDUMIF-MQVQQYNVSA-N

DeepSMILES:
COC=O)Ncccccc6[C@][C@]9CC[C@]C[C@@]6O)C=O)[C@H]9CN[C@H]%128)CCC%10

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2CC34CCCN5CC1C1(c6ccccc6NC21CC3)C54

Scaffold Graph/Node level:
OC1C2CC34CCCN5CC1C1(C6CCCCC6NC21CC3)C54

Scaffold Graph level:
CC1C2CC34CCCC5CC1C1(C6CCCCC6CC21CC3)C54

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidofractine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.673

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Chemical structure download