Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009742

Phytochemical name: Izmirine

Synonymous chemical names:
Izmirine, izmirine

External chemical identifiers:
CID:CID_6442966

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Chemical structure information

SMILES:
COC1=CC(=O)CC2C1/C(=C\NCc1c(/C=C\2)ccc2c1OC(O2)C)/O

InChI:
InChI=1S/C20H21NO5/c1-11-25-17-6-5-12-3-4-13-7-14(22)8-18(24-2)19(13)16(23)10-21-9-15(12)20(17)26-11/h3-6,8,10-11,13,19,21,23H,7,9H2,1-2H3/b4-3-,16-10+

InChIKey:
SPOGIZLQHQHSKI-IEZDCIAISA-N

DeepSMILES:
COC=CC=O)CCC6/C=C\NCcc/C=C\%10))cccc6OCO5)C))))))))))))/O

Functional groups:
COC(=CC(=O)C)C, CN/C=C(/O)C, c/C=C\C, CC1OccO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C=CNCc3c(ccc4c3OCO4)C=CC2C1

Scaffold Graph/Node level:
OC1CCC2CCNCC3C(CCC2C1)CCC1OCOC13

Scaffold Graph level:
CC1CCC2CCCCC3C(CCC2C1)CCC1CCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.566

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Chemical structure download