Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016580

Phytochemical name: Thaliglucinone

Synonymous chemical names:
thaliglucinone

External chemical identifiers:
CID:CID_182266

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Chemical structure information

SMILES:
COc1cc(CCN(C)C)c2c3c1oc(=O)c1c3c(cc2)cc2c1OCO2

InChI:
InChI=1S/C21H19NO5/c1-22(2)7-6-11-8-14(24-3)20-17-13(11)5-4-12-9-15-19(26-10-25-15)18(16(12)17)21(23)27-20/h4-5,8-9H,6-7,10H2,1-3H3

InChIKey:
ZLVXQJKCDNGHDK-UHFFFAOYSA-N

DeepSMILES:
COcccCCNC)C))))ccc6oc=O)cc6ccc%10))ccc6OCO5

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

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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: 0.908

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Chemical structure download