Summary

IMPPAT Phytochemical identifier: IMPHY012486

Phytochemical name: Prieurianin

Synonymous chemical names:
prieurianin

External chemical identifiers:
CID:329486, ChEMBL:CHEMBL1989748

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Chemical structure information

SMILES:
O=COC1C(C(=C)C2(C(C1OC(=O)C(C(CC)C)O)(C)C(CC2=O)c1ccoc1)O)C1(C)C(OC(=O)C)CC(=O)OC(C1CC(=O)OC)(C)COC(=O)C

InChI:
InChI=1S/C38H50O16/c1-10-19(2)31(45)34(46)53-33-32(51-18-39)30(20(3)38(47)26(42)13-24(37(33,38)8)23-11-12-49-16-23)36(7)25(14-28(43)48-9)35(6,17-50-21(4)40)54-29(44)15-27(36)52-22(5)41/h11-12,16,18-19,24-25,27,30-33,45,47H,3,10,13-15,17H2,1-2,4-9H3

InChIKey:
LRLMYQFHTXHFRH-UHFFFAOYSA-N

DeepSMILES:
O=COCCC=C)CCC6OC=O)CCCC))C))O)))))C)CCC5=O)))cccoc5)))))))O)))CC)COC=O)C)))CC=O)OCC7CC=O)OC)))))C)COC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(C2CCOC(=O)CC2)CCC2C1C(=O)CC2c1ccoc1

Scaffold Graph/Node level:
CC1C(C2CCOC(O)CC2)CCC2C(C3CCOC3)CC(O)C12

Scaffold Graph level:
CC1CCCC(C2CCC3C(C4CCCC4)CC(C)C3C2C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.587

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Chemical structure download