Summary

IMPPAT Phytochemical identifier: IMPHY008389

Phytochemical name: Kalbretorine

Synonymous chemical names:
kalbretorine

External chemical identifiers:
CID:10016425

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Chemical structure information

SMILES:
Oc1c2OCOc2cc2c1c(=O)n1c3c2cccc3cc1

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/h1-6,18H,7H2

InChIKey:
REOYKJPVLPBVGR-UHFFFAOYSA-N

DeepSMILES:
OccOCOc5ccc9c=O)ncc6cccc6cc9

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cc3c(cc2c2cccc4ccn1c42)OCO3

Scaffold Graph/Node level:
OC1C2CC3OCOC3CC2C2CCCC3CCN1C32

Scaffold Graph level:
CC1C2CC3CCCC3CC2C2CCCC3CCC1C32

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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-Likeness score: 0.798

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Chemical structure download