Summary

IMPPAT Phytochemical identifier: IMPHY002364

Phytochemical name: Erysothiovine

Synonymous chemical names:
erysothiovine

Chemical structure information

SMILES:
CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OS(=O)(=O)CC(=O)O)c(cc1CC3)OC

InChI:
InChI=1S/C20H23NO7S/c1-26-15-4-3-14-6-8-21-7-5-13-9-17(27-2)18(10-16(13)20(14,21)11-15)28-29(24,25)12-19(22)23/h3-4,6,9-10,15H,5,7-8,11-12H2,1-2H3,(H,22,23)/t15-,20-/m0/s1

InChIKey:
TZPLXTDTCOMZQQ-YWZLYKJASA-N

DeepSMILES:
CO[C@H]C=CC=CCN[C@]5C9)cccOS=O)=O)CC=O)O)))))ccc6CC%10))))OC

Functional groups:
CC(=O)O, CC=C(C)C=CC, CN(C)C, COC, cOC, cOS(C)(=O)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCN3CCc4ccccc4C23CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCC3CCCCC321

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC3CCCCC312

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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: 1.984

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Chemical structure download