Summary

IMPPAT Phytochemical identifier: IMPHY007935

Phytochemical name: Cowlteropine

Synonymous chemical names:
coulteropine

External chemical identifiers:
CID:371260, ChEMBL:CHEMBL1980707, ZINC:ZINC000031841147, MolPort-044-726-748

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Chemical structure information

SMILES:
COc1c2c(CCN(C)Cc3c(CC2=O)ccc2c3OCO2)cc2c1OCO2

InChI:
InChI=1S/C21H21NO6/c1-22-6-5-13-8-17-20(28-11-26-17)21(24-2)18(13)15(23)7-12-3-4-16-19(14(12)9-22)27-10-25-16/h3-4,8H,5-7,9-11H2,1-2H3

InChIKey:
SWBXJEKOHMOEFV-UHFFFAOYSA-N

DeepSMILES:
COcccCCNC)CccCC%10=O)))cccc6OCO5)))))))))))))ccc6OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2ccc3c(c2CNCCc2cc4c(cc21)OCO4)OCO3

Scaffold Graph/Node level:
OC1CC2CCC3OCOC3C2CNCCC2CC3OCOC3CC12

Scaffold Graph level:
CC1CC2CCC3CCCC3C2CCCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protopine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protopine alkaloids

NP-Likeness score: 1.03

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Chemical structure download