Summary

IMPPAT Phytochemical identifier: IMPHY010863

Phytochemical name: Thalicminine

Synonymous chemical names:
thalicminine

External chemical identifiers:
CID:167534, ChEMBL:CHEMBL450614

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Chemical structure information

SMILES:
COc1cc2-c3c4OCOc4c(c4c3c(C(=O)c2cc1OC)ncc4)OC

InChI:
InChI=1S/C20H15NO6/c1-23-12-6-10-11(7-13(12)24-2)17(22)16-14-9(4-5-21-16)18(25-3)20-19(15(10)14)26-8-27-20/h4-7H,8H2,1-3H3

InChIKey:
GOQUMRHFJDDYAU-UHFFFAOYSA-N

DeepSMILES:
COccc-ccOCOc5ccc9cC=O)c%13cc%17OC))))))ncc6))))))OC

Functional groups:
c1cOCO1, cC(c)=O, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3

Scaffold Graph/Node level:
OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32

Scaffold Graph level:
CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32

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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

NP-Likeness score: 1.241

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Chemical structure download