Summary

IMPPAT Phytochemical identifier: IMPHY013416

Phytochemical name: Scoparin 2''-O-xyloside

Synonymous chemical names:
scoparin and its 2''-o-xyloside, scoparin-2''-o-xyloside

External chemical identifiers:
CID:44258158

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O

InChI:
InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3/t14-,17?,20+,21-,22+,23?,25+,26?,27+/m1/s1

InChIKey:
ZMXRYFUILUMXHH-HUIFHICCSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H]C6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6)OC)))O)))))))))O

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)oc2c(C3OCCCC3OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1

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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: 2.05

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Chemical structure download