Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015394

Phytochemical name: Kalbretorine

Synonymous chemical names:
kalbretorine

External chemical identifiers:
CID:CID_135410291

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Chemical structure information

SMILES:
Oc1n2ccc3c2c(c2c1c(=O)c1OCOc1c2)ccc3

InChI:
InChI=1S/C16H9NO4/c18-14-12-10(6-11-15(14)21-7-20-11)9-3-1-2-8-4-5-17(13(8)9)16(12)19/h1-6,19H,7H2

InChIKey:
HVNOHBFJVVPTIS-UHFFFAOYSA-N

DeepSMILES:
Ocncccc5ccc9c=O)cOCOc5c9)))))))))ccc6

Functional groups:
cO, cn(c)c, c=O, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(cc3c1cn1ccc4cccc3c41)OCO2

Scaffold Graph/Node level:
OC1C2CN3CCC4CCCC(C2CC2OCOC21)C43

Scaffold Graph level:
CC1C2CCCC2CC2C1CC1CCC3CCCC2C31

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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: Isoquinoline alkaloids

NP-Likeness score: 0.441

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Chemical structure download