Summary

IMPPAT Phytochemical identifier: IMPHY005503

Phytochemical name: 4-Hydroxystrychnine

Synonymous chemical names:
4-hydroxy strychnine, 4-hydroxystrychnine

External chemical identifiers:
CID:211181

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Chemical structure information

SMILES:
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1c(O)cccc1C12CCN([C@H]1C4)C3

InChI:
InChI=1S/C21H22N2O3/c24-14-3-1-2-13-19(14)23-17(25)9-15-18-12-8-16-21(13,20(18)23)5-6-22(16)10-11(12)4-7-26-15/h1-4,12,15-16,18,20,24H,5-10H2/t12-,15-,16-,18-,20-,21?/m0/s1

InChIKey:
NZPSURVTGWFING-BEONAWIISA-N

DeepSMILES:
O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11ccO)cccc6C9CCN[C@H]5C%16))C%16

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46

Scaffold Graph/Node level:
OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46

Scaffold Graph level:
CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Strychnos type

NP-Likeness score: 3.167

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Chemical structure download