Summary

IMPPAT Phytochemical identifier: IMPHY000322

Phytochemical name: (7S,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-ol

Synonymous chemical names:
dihydrofumariline

External chemical identifiers:
CID:102118431

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Chemical structure information

SMILES:
CN1CCc2c([C@@]31Cc1c([C@H]3O)c3OCOc3cc1)cc1c(c2)OCO1

InChI:
InChI=1S/C20H19NO5/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/h2-3,6-7,19,22H,4-5,8-10H2,1H3/t19-,20+/m1/s1

InChIKey:
AKCAVBOVRWGORC-UXHICEINSA-N

DeepSMILES:
CNCCcc[C@]6Ccc[C@H]5O))cOCOc5cc9)))))))))))cccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(c3c1CC1(C3)NCCc3cc4c(cc31)OCO4)OCO2

Scaffold Graph/Node level:
C1CC2CC3OCOC3CC2C2(CC3CCC4OCOC4C3C2)N1

Scaffold Graph level:
C1CC2CC3CCCC4(CC5CCC6CCCC6C5C4)C3CC2C1

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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: 1.597

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Chemical structure download