Summary

IMPPAT Phytochemical identifier: IMPHY009894

Phytochemical name: Criasbetaine

Synonymous chemical names:
alkaloids-criasbetaine, criasbetaine

External chemical identifiers:
CID:128297

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)c[n+]1c3c2cc([O-])cc3CC1

InChI:
InChI=1S/C17H15NO3/c1-20-15-6-11-9-18-4-3-10-5-12(19)7-14(17(10)18)13(11)8-16(15)21-2/h5-9H,3-4H2,1-2H3

InChIKey:
IYGOTFHCAGRISA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))c[n+]cc6cc[O-])cc6CC9

Functional groups:
cOC, c[O-], c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c[n+]1c3c(cccc23)CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CN1CCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids

NP-Likeness score: 1.121

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Chemical structure download