Summary

IMPPAT Phytochemical identifier: IMPHY009521

Phytochemical name: Adlumidiceine

Synonymous chemical names:
adlumidiceine

External chemical identifiers:
CID:12866383, ZINC:ZINC000013308302

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Chemical structure information

SMILES:
CN(CCc1cc2OCOc2cc1CC(=O)c1ccc2c(c1C(=O)O)OCO2)C

InChI:
InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)

InChIKey:
ZWRGIDKDYJXLHP-UHFFFAOYSA-N

DeepSMILES:
CNCCcccOCOc5cc9CC=O)cccccc6C=O)O)))OCO5)))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC(CC1CCC2OCOC2C1)C1CCC2OCOC2C1

Scaffold Graph level:
CC(CC1CCC2CCCC2C1)C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.36

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Chemical structure download