Summary

IMPPAT Phytochemical identifier: IMPHY001495

Phytochemical name: Corytuberine

Synonymous chemical names:
(+)-corytuberine, corytuberine

External chemical identifiers:
CID:160500, ChEMBL:CHEMBL227965, ChEBI:81200, ZINC:ZINC000002554931, FDASRS:4YJ94A3D8W, SureChEMBL:SCHEMBL680034, MolPort-000-880-958

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Chemical structure information

SMILES:
COc1ccc2c(-c3c(O)c(OC)cc4c3[C@H](C2)N(C)CC4)c1O

InChI:
InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1

InChIKey:
WHFUDAOCYRYAKQ-LBPRGKRZSA-N

DeepSMILES:
COccccc-ccO)cOC))ccc6[C@H]C%10)NC)CC6))))))))))c6O

Functional groups:
CN(C)C, 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: 1.452

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Chemical structure download