Summary

IMPPAT Phytochemical identifier: IMPHY000629

Phytochemical name: Wikstroemin

Synonymous chemical names:
wikstroemin

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@H](Oc3cc(OC)cc4c3c(=O)cc(o4)c3ccc(cc3)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C28H32O15/c1-38-13-6-16-20(14(31)8-15(40-16)11-2-4-12(30)5-3-11)17(7-13)41-28-26(37)24(35)22(33)19(43-28)10-39-27-25(36)23(34)21(32)18(9-29)42-27/h2-8,18-19,21-30,32-37H,9-10H2,1H3/t18-,19-,21+,22+,23-,24-,25-,26-,27-,28+/m1/s1

InChIKey:
WIGKZVISOMPZRU-QFOURGAPSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@H]OcccOC))ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cccc(OC3CCCC(COC4CCCCO4)O3)c12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCC(OC3CCCC(COC4CCCCO4)O3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC(CC3CCCC(CCC4CCCCC4)C3)C12

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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: 1.569

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Chemical structure download