Summary

IMPPAT Phytochemical identifier: IMPHY013323

Phytochemical name: Erysoline

Synonymous chemical names:
erysoline

External chemical identifiers:
CID:21679845, ZINC:ZINC000085730523

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Chemical structure information

SMILES:
COc1cc2CCN3[C@@]4(c2cc1O)C[C@@H](O)C=CC4=CC3

InChI:
InChI=1S/C17H19NO3/c1-21-16-8-11-4-6-18-7-5-12-2-3-13(19)10-17(12,18)14(11)9-15(16)20/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1

InChIKey:
HBCNXWUNPXIERK-GUYCJALGSA-N

DeepSMILES:
COcccCCN[C@@]c6cc%10O))))C[C@@H]O)C=CC6=CC9

Functional groups:
CC=C(C)C=CC, CN(C)C, CO, 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: 2.88

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Chemical structure download