Summary

IMPPAT Phytochemical identifier: IMPHY006651

Phytochemical name: Fumaridine

Synonymous chemical names:
fumaridine

External chemical identifiers:
CID:6537302

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1C(=O)N/C/2=Cc1cc2OCOc2cc1CCN(C)C

InChI:
InChI=1S/C22H24N2O5/c1-24(2)8-7-13-10-18-19(29-12-28-18)11-14(13)9-16-15-5-6-17(26-3)21(27-4)20(15)22(25)23-16/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,25)/b16-9-

InChIKey:
ZMAHFZSTFDAVRW-SXGWCWSVSA-N

DeepSMILES:
COccOC))cccc6C=O)N/C/5=CcccOCOc5cc9CCNC)C

Functional groups:
CN(C)C, c/C=C1/ccC(=O)N1, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC(=Cc2ccc3c(c2)OCO3)c2ccccc21

Scaffold Graph/Node level:
OC1NC(CC2CCC3OCOC3C2)C2CCCCC12

Scaffold Graph level:
CC1CC(CC2CCC3CCCC3C2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoindoles and derivatives

ClassyFire Subclass: Isoindolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.372

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Chemical structure download