Summary

IMPPAT Phytochemical identifier: IMPHY011924

Phytochemical name: (+)-Corlumine

Synonymous chemical names:
corlumine

External chemical identifiers:
CID:5316069, SureChEMBL:SCHEMBL679701, MolPort-044-726-699

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN([C@@H]2[C@@H]1OC(=O)c2c1ccc1c2OCO1)C

InChI:
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1

InChIKey:
SZDGAZFTAUFFQH-RBUKOAKNSA-N

DeepSMILES:
COcccccc6OC))))CCN[C@@H]6[C@@H]OC=O)cc5cccc6OCO5)))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(C2NCCc3ccccc32)c2ccc3c(c21)OCO3

Scaffold Graph/Node level:
OC1OC(C2NCCC3CCCCC32)C2CCC3OCOC3C12

Scaffold Graph level:
CC1CC(C2CCCC3CCCCC32)C2CCC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Phthalide isoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.349

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Chemical structure download