Summary

IMPPAT Phytochemical identifier: IMPHY008103

Phytochemical name: Fibraurinoside

Synonymous chemical names:
fibraurinoside

External chemical identifiers:
CID:44445724, ChEMBL:CHEMBL399731, ZINC:ZINC000044138003

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@]23C(=O)O[C@H]([C@H]4[C@@H]2O4)[C@@H]2[C@@]3(C)CC=C3[C@@]2(C)C[C@@H](OC3=O)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H30O12/c1-24-7-12(10-4-6-33-9-10)34-21(31)11(24)3-5-25(2)19(24)17-18-20(36-18)26(25,23(32)37-17)38-22-16(30)15(29)14(28)13(8-27)35-22/h3-4,6,9,12-20,22,27-30H,5,7-8H2,1-2H3/t12-,13-,14-,15+,16-,17-,18+,19+,20+,22+,24-,25-,26+/m1/s1

InChIKey:
PPILOQQTEQXAMT-HSWSLHEESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@]C=O)O[C@H][C@H][C@@H]6O3)))[C@@H][C@@]6C)CC=C[C@@]6C)C[C@@H]OC6=O)))ccocc5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C(C)C(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, C[C@H]1O[C@H]1C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1=CCC1C2C2OC(=O)C1(OC1CCCCO1)C1OC21

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CCC1C2C2OC(O)C1(OC1CCCCO1)C1OC21

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CCC1C2C2CC(C)C1(CC1CCCCC1)C1CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids, Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids, Limonoids

NP-Likeness score: 2.904

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Chemical structure download