Summary

IMPPAT Phytochemical identifier: IMPHY001716

Phytochemical name: 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol;2-methylidenepentanedioate

Synonymous chemical names:
chrysanol

External chemical identifiers:
CID:160144

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Chemical structure information

SMILES:
[O-]C(=O)CCC(=C)C(=O)[O-].OCc1c(CO)cnc(c1O)C

InChI:
InChI=1S/C8H11NO3.C6H8O4/c1-5-8(12)7(4-11)6(3-10)2-9-5;1-4(6(9)10)2-3-5(7)8/h2,10-12H,3-4H2,1H3;1-3H2,(H,7,8)(H,9,10)/p-2

InChIKey:
SGHKMGDFOONNPD-UHFFFAOYSA-L

DeepSMILES:
[O-]C=O)CCC=C)C=O)[O-].OCccCO))cncc6O))C

Functional groups:
C=C(C)C(=O)[O-], CC(=O)[O-], CO, cO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccncc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridoxines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 0.477

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Chemical structure download