Summary

IMPPAT Phytochemical identifier: IMPHY005087

Phytochemical name: Erysodine

Synonymous chemical names:
erysodine

External chemical identifiers:
CID:169017, ChEMBL:CHEMBL446533, FDASRS:6WZ3T41Y11

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Chemical structure information

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

InChI:
InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14?,18-/m0/s1

InChIKey:
BDIVMECULLJBMU-IBYPIGCZSA-N

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

Functional groups:
CC=C(C)C=CC, CN(C)C, COC, cO, 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: 2.872

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Chemical structure download