Summary

IMPPAT Phytochemical identifier: IMPHY009258

Phytochemical name: Parsonsine

Synonymous chemical names:
parsonsine

External chemical identifiers:
CID:15060933, ChEBI:7937, ZINC:ZINC000056871323, FDASRS:249CZA0134

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Chemical structure information

SMILES:
O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3

InChI:
InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1

InChIKey:
MPPSDVYCCOJJIB-QCNRXRGQSA-N

DeepSMILES:
O=CO[C@H]C)[C@@]O)CC)C))C=O)OCC=CCN[C@H]5[C@H]OC=O)[C@@]C%17)O)CC)C)))))CC5

Functional groups:
CC(=O)OC, 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: 1.894

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Chemical structure download