Summary

IMPPAT Phytochemical identifier: IMPHY005865

Phytochemical name: Palustroside

Synonymous chemical names:
palustrolide, palustroside

External chemical identifiers:
CID:5481245

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)OC1O[C@H](COC2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H30O15/c1-37-16-3-2-10(4-12(16)28)17-7-14(30)20-13(29)5-11(6-18(20)41-17)40-27-25(36)23(34)22(33)19(42-27)9-39-26-24(35)21(32)15(31)8-38-26/h2-7,15,19,21-29,31-36H,8-9H2,1H3/t15-,19+,21-,22+,23-,24+,25+,26?,27?/m0/s1

InChIKey:
IXWDYBPIGZKUPJ-QVPFJZSDSA-N

DeepSMILES:
COcccccc6O)))ccc=O)cco6)cccc6O)))OCO[C@H]COCOC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12

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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: 1.795

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Chemical structure download