Summary

IMPPAT Phytochemical identifier: IMPHY003350

Phytochemical name: Thalflavidine

Synonymous chemical names:
thalfavidine

External chemical identifiers:
CID:181848

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Chemical structure information

SMILES:
COc1c(OC)c(CCN(C)C)c2c3c1oc(=O)c1c3c(cc2)cc2c1OCO2

InChI:
InChI=1S/C22H21NO6/c1-23(2)8-7-13-12-6-5-11-9-14-19(28-10-27-14)17-15(11)16(12)20(29-22(17)24)21(26-4)18(13)25-3/h5-6,9H,7-8,10H2,1-4H3

InChIKey:
KCEUUUCPDCYSTM-UHFFFAOYSA-N

DeepSMILES:
COccOC))cCCNC)C))))ccc6oc=O)cc6ccc%10))ccc6OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cccc3ccc4cc5c(c1c4c32)OCO5

Scaffold Graph/Node level:
OC1OC2CCCC3CCC4CC5OCOC5C1C4C32

Scaffold Graph level:
CC1CC2CCCC3CCC4CC5CCCC5C1C4C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: 6,6a-secoaporphines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.068

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Chemical structure download