Summary

IMPPAT Phytochemical identifier: IMPHY013077

Phytochemical name: Erythristemine

Synonymous chemical names:
erythristemine

External chemical identifiers:
CID:12143915, ZINC:ZINC000038876020, MolPort-039-052-546

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Chemical structure information

SMILES:
CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1[C@H](C3)OC)OC

InChI:
InChI=1S/C20H25NO4/c1-22-14-6-5-13-7-8-21-12-19(25-4)15-9-17(23-2)18(24-3)10-16(15)20(13,21)11-14/h5-7,9-10,14,19H,8,11-12H2,1-4H3/t14-,19-,20-/m0/s1

InChIKey:
IUMRZRWBQPPMSS-GKCIPKSASA-N

DeepSMILES:
CO[C@H]C=CC=CCN[C@]5C9)cccOC))ccc6[C@H]C%10)OC)))))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: 2.478

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Chemical structure download