Summary

IMPPAT Phytochemical identifier: IMPHY010872

Phytochemical name: Tsuduranine

Synonymous chemical names:
tuduranine

External chemical identifiers:
CID:363262, ChEBI:80910, ZINC:ZINC000019550899, FDASRS:IMM2534G5P, SureChEMBL:SCHEMBL563496

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Chemical structure information

SMILES:
COc1cc2CCN[C@H]3c2c(-c2cc(O)ccc2C3)c1OC

InChI:
InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1

InChIKey:
KUECBJOPWMRHEX-CQSZACIVSA-N

DeepSMILES:
COcccCCN[C@H]c6c-cccO)ccc6C%10)))))))c%10OC

Functional groups:
CNC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.821

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Chemical structure download