Summary

IMPPAT Phytochemical identifier: IMPHY008127

Phytochemical name: Erysophorine

Synonymous chemical names:
erysophorine

External chemical identifiers:
CID:101277326

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Chemical structure information

SMILES:
CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC(=O)[C@@H]([N+](C)(C)C)Cc2c[nH]c4c2cccc4)c(cc1CC3)OC

InChI:
InChI=1S/C32H38N3O4/c1-35(2,3)28(16-22-20-33-27-9-7-6-8-25(22)27)31(36)39-30-18-26-21(17-29(30)38-5)12-14-34-15-13-23-10-11-24(37-4)19-32(23,26)34/h6-11,13,17-18,20,24,28,33H,12,14-16,19H2,1-5H3/q+1/t24?,28-,32-/m0/s1

InChIKey:
UWBLKEXHFMXSHI-STWYRFBSSA-N

DeepSMILES:
CO[C@H]C=CC=CCN[C@]5C9)cccOC=O)[C@@H][N+]C)C)C))Ccc[nH]cc5cccc6)))))))))))))ccc6CC%10))))OC

Functional groups:
CC=C(C)C=CC, CN(C)C, COC, C[N+](C)(C)C, cOC, cOC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1c[nH]c2ccccc12)Oc1ccc2c(c1)C13CCC=CC1=CCN3CC2

Scaffold Graph/Node level:
OC(CCC1CNC2CCCCC12)OC1CCC2CCN3CCC4CCCCC43C2C1

Scaffold Graph level:
CC(CCC1CCC2CCCCC21)CC1CCC2CCC3CCC4CCCCC43C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Erythrina alkaloids

ClassyFire Subclass: Erythrinanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 1.635

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Chemical structure download