Summary

IMPPAT Phytochemical identifier: IMPHY001021

Phytochemical name: Erysotrine

Synonymous chemical names:
(+)-erysotrine, erysotrine

External chemical identifiers:
CID:442219, ChEMBL:CHEMBL442947, ChEBI:4838, ZINC:ZINC000030726889, MolPort-039-052-541

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Chemical structure information

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

InChI:
InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1

InChIKey:
WXVSPYOOFCCEII-KXBFYZLASA-N

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

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

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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: 2.441

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Chemical structure download