Summary

IMPPAT Phytochemical identifier: IMPHY009476

Phytochemical name: Phragmalin 3-isobutyrate 30-propionate

Synonymous chemical names:
3-isobutyrate-30-propionates of phragmalin

External chemical identifiers:
CID:432148

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Chemical structure information

SMILES:
CCC(=O)OC1C23OC4(OC2(CCC2(C3CC(=O)OC2c2ccoc2)C)C2(C3(C1(O)C(OC(=O)C(C)C)C(C3)(C2CC(=O)OC)C)O4)C)C

InChI:
InChI=1S/C36H46O13/c1-9-22(37)45-28-35(41)27(46-26(40)18(2)3)30(5)17-34(35)31(6,20(30)14-23(38)42-8)33-12-11-29(4)21(36(28,33)49-32(7,47-33)48-34)15-24(39)44-25(29)19-10-13-43-16-19/h10,13,16,18,20-21,25,27-28,41H,9,11-12,14-15,17H2,1-8H3

InChIKey:
KCUHVQNGKXNNCX-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCCOCOC5CCCC9CC=O)OC6cccoc5))))))))))C))))CCC9O)COC=O)CC)C))))CC5)C6CC=O)OC)))))C))))O6))C))))C

Functional groups:
CO, COC(C)=O, COC1(C)OCCO1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74

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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: 2.15

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Chemical structure download