Summary

IMPPAT Phytochemical identifier: IMPHY004746

Phytochemical name: Isomargaritene

Synonymous chemical names:
isomargaritene

External chemical identifiers:
CID:44257874, ChEBI:176168

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC

InChI:
InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10?,17?,20-,21+,23-,24-,25?,26-,27?,28-/m0/s1

InChIKey:
JIKPWRRUSIBFLE-VTGXRVFJSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))ccO)cccc6O))c=O)cco6)cccccc6))OC

Functional groups:
CO, COC, CO[C@@H](C)OC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.992

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Chemical structure download