Summary

IMPPAT Phytochemical identifier: IMPHY013043

Phytochemical name: Fumarizine

Synonymous chemical names:
fumarizine

External chemical identifiers:
CID:11131999, ZINC:ZINC000038288464

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Chemical structure information

SMILES:
COc1c(ccc2c1OCO2)C[C@H]1N(C)CCc2c1cc1OCOc1c2

InChI:
InChI=1S/C20H21NO5/c1-21-6-5-12-8-17-18(25-10-24-17)9-14(12)15(21)7-13-3-4-16-20(19(13)22-2)26-11-23-16/h3-4,8-9,15H,5-7,10-11H2,1-2H3/t15-/m1/s1

InChIKey:
XKWJDLVBBYZLBF-OAHLLOKOSA-N

DeepSMILES:
COcccccc6OCO5)))))))C[C@H]NC)CCcc6ccOCOc5c9

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1CC1NCCc3cc4c(cc31)OCO4)OCO2

Scaffold Graph/Node level:
C1CC2CC3OCOC3CC2C(CC2CCC3OCOC3C2)N1

Scaffold Graph level:
C1CC2CCC(CC3CCCC4CC5CCCC5CC34)CC2C1

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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, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.023

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Chemical structure download