Summary

IMPPAT Phytochemical identifier: IMPHY002487

Phytochemical name: Febrinin A

Synonymous chemical names:
febrinin a

External chemical identifiers:
CID:101593066

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Chemical structure information

SMILES:
CCC(=O)O[C@@H]1[C@]2(OC(=O)C)[C@@H](OC(=O)/C(=C/C)/C)[C@@]3(C[C@@]42O[C@@]2(OC51C1=CC(=O)O[C@H]([C@]1(C)CCC5([C@@]4([C@H]3CC(=O)OC)C)O2)c1ccoc1)C)C

InChI:
InChI=1S/C39H46O14/c1-10-20(3)29(44)49-30-33(6)19-37-34(7,23(33)16-26(42)45-9)36-14-13-32(5)24(17-27(43)47-28(32)22-12-15-46-18-22)38(36,53-35(8,51-36)52-37)31(48-25(41)11-2)39(30,37)50-21(4)40/h10,12,15,17-18,23,28,30-31H,11,13-14,16,19H2,1-9H3/b20-10+/t23-,28-,30-,31-,32+,33?,34-,35+,36?,37+,38?,39+/m0/s1

InChIKey:
XGGXPKMYUCVCAY-SOFDRFMYSA-N

DeepSMILES:
CCC=O)O[C@@H][C@]OC=O)C)))[C@@H]OC=O)/C=C/C))/C))))[C@@]C[C@]5O[C@@]OC%10C=CC=O)O[C@H][C@]6C)CCC%10[C@@]%15[C@H]%18CC=O)OC)))))C))O%13)))))cccoc5))))))))))))C)))))C

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)OC, CC1=CC(=O)OCC1, COC(C)=O, C[C@@]1(OC)OCCO1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(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: 2.432

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Chemical structure download