Summary

IMPPAT Phytochemical identifier: IMPHY013388

Phytochemical name: Retusin 7-O-neohesperidoside

Synonymous chemical names:
retusin-7-o-neohesperidoside

External chemical identifiers:
CID:44257256

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2ccc3c(c2O)occ(c3=O)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O

InChI:
InChI=1S/C28H32O14/c1-11-18(30)22(34)24(36)27(39-11)42-26-23(35)20(32)17(9-29)41-28(26)40-16-8-7-14-19(31)15(10-38-25(14)21(16)33)12-3-5-13(37-2)6-4-12/h3-8,10-11,17-18,20,22-24,26-30,32-36H,9H2,1-2H3/t11?,17?,18-,20+,22-,23-,24?,26?,27-,28+/m0/s1

InChIKey:
BLCSJLFCYHDNBE-ZQHCIKKUSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6O))occc6=O))cccccc6))OC)))))))))))))))C[C@H][C@@H]6O))O))O[C@@H]OCC)[C@@H][C@@H]C6O))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=c1c(-c2ccccc2)coc2cc(OC3OCCCC3OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3OCCCC3OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.821

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Chemical structure download