Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000009

Phytochemical name: Spiraeoside

Synonymous chemical names:
spiraeoside, Quercetin-4'-glucoside, quercetin-4'-glucoside, spireoside, quercetin 4'-glucoside, quercetin-4-glucoside

External chemical identifiers:
CID:CID_5320844, ChEMBL:CHEMBL402947, ChEBI:CHEBI:75839, ZINC:ZINC000004349687, FDASRS:K2B74751XI, SureChEMBL:SCHEMBL1155660, MolPort-006-069-272

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1

InChIKey:
OIUBYZLTFSLSBY-HMGRVEAOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O)))cocccO)ccc6c=O)c%10O))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS086904, MSBNK-RIKEN_ReSpect-PS086910, MSBNK-RIKEN_ReSpect-PS086909, MSBNK-RIKEN_ReSpect-PS086908, MSBNK-RIKEN_ReSpect-PS086911, MSBNK-RIKEN_ReSpect-PS086907, MSBNK-RIKEN_ReSpect-PS086906, MSBNK-RIKEN_ReSpect-PS086905, MSBNK-RIKEN_ReSpect-PS086903, MSBNK-BS-BS003313, MSBNK-RIKEN_ReSpect-PS086901, MSBNK-BS-BS003310, MSBNK-BS-BS003311, MSBNK-BS-BS003312, MSBNK-RIKEN_ReSpect-PS086902, MSBNK-RIKEN-PR020081, MSBNK-RIKEN-PR100365, MSBNK-RIKEN-PR100814, MSBNK-BS-BS003314

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12

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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: Flavonols

NP-Likeness score: 2.129

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Chemical structure download