Summary

IMPPAT Phytochemical identifier: IMPHY002159

Phytochemical name: Erysotine

Synonymous chemical names:
erysotine

External chemical identifiers:
CID:101663503, ZINC:ZINC000238766742

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Chemical structure information

SMILES:
CO[C@@H]1C[C@]23N(CCC2=C[C@H]1O)CCc1c3cc(OC)c(c1)O

InChI:
InChI=1S/C18H23NO4/c1-22-16-9-13-11(7-14(16)20)3-5-19-6-4-12-8-15(21)17(23-2)10-18(12,13)19/h7-9,15,17,20-21H,3-6,10H2,1-2H3/t15-,17?,18+/m1/s1

InChIKey:
HPQCIRWCBBADDQ-IKJNGHJTSA-N

DeepSMILES:
CO[C@@H]C[C@]NCCC5=C[C@H]9O))))))CCcc6ccOC))cc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCN3CCc4ccccc4C23CCC1

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: 2.516

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Chemical structure download