Summary

IMPPAT Phytochemical identifier: IMPHY014917

Phytochemical name: Fumaricine

Synonymous chemical names:
fumaricine

External chemical identifiers:
CID:442236, ChEBI:5191, ZINC:ZINC000030726897

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN([C@@]12Cc2c([C@@H]1O)c1OCOc1cc2)C

InChI:
InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1

InChIKey:
QDNMFIYGVRUVCE-LEWJYISDSA-N

DeepSMILES:
COcccccc6OC))))CCN[C@]6Ccc[C@@H]5O))cOCOc5cc9)))))))))))C

Functional groups:
CN(C)C, CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.535

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Chemical structure download