IMPPAT Phytochemical information:
Febrinin a
Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID015888
Phytochemical name: Febrinin a
Synonymous chemical names:febrinin a
External chemical identifiers:CID:CID_177521181
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(O[C@@]51C1=CC(=O)O[C@H]([C@]1(C)CC[C@@]5([C@@]4([C@H]3CC(=O)OC)C)O2)c1ccoc1)C)CInChI:
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/s1InChIKey:
XGGXPKMYUCVCAY-HJQCMOCHSA-NDeepSMILES:
CCC=O)O[C@@H][C@@]OC=O)C)))[C@@H]OC=O)/C=C/C))/C))))[C@@]C[C@]5O[C@@]O[C@]%10C=CC=O)O[C@H][C@]6C)CC[C@@]%10[C@@]%15[C@H]%18CC=O)OC)))))C))O%13)))))cccoc5))))))))))))C)))))CFunctional groups:
CC(=O)OC, C/C=C(\C)C(=O)OC, C[C@]1(OC)OCCO1, CC1=CC(=O)OCC1, COC(C)=O, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1Scaffold Graph/Node level:
OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74
Chemical classification
NP Classifier Biosynthetic pathway: TerpenoidsNP Classifier Superclass: TriterpenoidsNP Classifier Class: LimonoidsNP-Likeness score: 2.432
Chemical structure download
