Summary

IMPPAT Phytochemical identifier: IMPHY013949

Phytochemical name: Phragmalin 3,30-diisobutyrate

Synonymous chemical names:
phragmalin-3,30-diisobutyrate

External chemical identifiers:
CID:432149

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Chemical structure information

SMILES:
COC(=O)CC1C2(C)C34CCC5(C(C64OC(O3)(OC32CC1(C)C(C3(C6OC(=O)C(C)C)O)OC(=O)C(C)C)C)CC(=O)OC5c1ccoc1)C

InChI:
InChI=1S/C37H48O13/c1-18(2)26(40)46-28-31(6)17-35-32(7,21(31)14-23(38)43-9)34-12-11-30(5)22(15-24(39)45-25(30)20-10-13-44-16-20)37(34,50-33(8,48-34)49-35)29(36(28,35)42)47-27(41)19(3)4/h10,13,16,18-19,21-22,25,28-29,42H,11-12,14-15,17H2,1-9H3

InChIKey:
MBTCJFPZNOOGKO-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCC)CCCCCC6OCO9)OC%11CC%14C)CC5C%10OC=O)CC)C)))))O))OC=O)CC)C)))))))))C))))CC=O)OC6cccoc5))))))))))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: 2.049

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Chemical structure download