Summary

IMPPAT Phytochemical identifier: IMPHY001480

Phytochemical name: Fumariline

Synonymous chemical names:
(+)-fumariline, fumariline

External chemical identifiers:
CID:159888

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Chemical structure information

SMILES:
CN1CCc2c([C@@]31Cc1c(C3=O)c3OCOc3cc1)cc1c(c2)OCO1

InChI:
InChI=1S/C20H17NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7H,4-5,8-10H2,1H3/t20-/m0/s1

InChIKey:
GGQGUBWFVKJOER-FQEVSTJZSA-N

DeepSMILES:
CNCCcc[C@]6CccC5=O))cOCOc5cc9)))))))))))cccc6)OCO5

Functional groups:
CN(C)C, c1cOCO1, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2c(ccc3c2OCO3)CC12NCCc1cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC1C2C(CCC3OCOC32)CC12NCCC1CC3OCOC3CC12

Scaffold Graph level:
CC1C2C(CCC3CCCC32)CC12CCCC1CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indanes

ClassyFire Subclass: Indanones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protopine alkaloids

NP-Likeness score: 1.46

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Chemical structure download