Summary

IMPPAT Phytochemical identifier: IMPHY005220

Phytochemical name: 2-Hydroxy-3-methoxystrychnine

Synonymous chemical names:
2-hydroxy-3-methoxy strychnine, 2-hydroxy-3-methoxystrychnine

External chemical identifiers:
CID:21680050, ChEBI:132705, ZINC:ZINC000095912155

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Chemical structure information

SMILES:
COc1cc2N3C(=O)C[C@H]4[C@H]5[C@H]3[C@@]3(c2cc1O)CCN1[C@H]3C[C@H]5C(=CCO4)C1

InChI:
InChI=1S/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3/t12-,17-,18-,20-,21-,22+/m0/s1

InChIKey:
ABWRSFGMUNFXLV-QOQMYPBTSA-N

DeepSMILES:
COcccNC=O)C[C@H][C@H][C@H]6[C@@]c9cc%13O))))CCN[C@H]5C[C@H]9C=CCO%14)))C6

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

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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: Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type

NP-Likeness score: 3.153

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Chemical structure download