Summary

IMPPAT Phytochemical identifier: IMPHY014317

Phytochemical name: 9-Ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione

Synonymous chemical names:
parsonsianine

External chemical identifiers:
CID:14680171

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Chemical structure information

SMILES:
CCC1(O)C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C(C(=O)OC1C)O)(O)C(C)C

InChI:
InChI=1S/C21H31NO9/c1-5-20(27)12(4)30-17(24)16(23)21(28,11(2)3)19(26)31-14-7-9-22-8-6-13(15(14)22)10-29-18(20)25/h6,11-12,14-16,23,27-28H,5,7-10H2,1-4H3

InChIKey:
SAPQZIXQNLIRLW-UHFFFAOYSA-N

DeepSMILES:
CCCO)C=O)OCC=CCNC5CCC5))OC=O)CCC=O)OC%17C))))O))O)CC)C

Functional groups:
CC=C(C)C, CN(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23

Scaffold Graph/Node level:
OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23

Scaffold Graph level:
CC1CCCC(C)CCC2CCC3CCC(CC(C)CC1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.097

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Chemical structure download