Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001354

Phytochemical name: Guaijaverin

Synonymous chemical names:
quercetin-3-arabinoside, Quercetin-3-arabinoside, guajavarin, Guajavarin, quercetin-3-arabinopyranoside, guaijaverin

External chemical identifiers:
CID:CID_5481224, ChEMBL:CHEMBL464507, ZINC:ZINC000006569127, SureChEMBL:SCHEMBL3635416, MolPort-001-740-448

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1

InChIKey:
PZZRDJXEMZMZFD-IEGSVRCHSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS093212, MSBNK-RIKEN_ReSpect-PS093211, MSBNK-RIKEN_ReSpect-PS093210, MSBNK-RIKEN_ReSpect-PS093209, MSBNK-RIKEN_ReSpect-PS093208, MSBNK-RIKEN_ReSpect-PS093206, MSBNK-RIKEN_ReSpect-PS093207, MSBNK-RIKEN_ReSpect-PS093204, MSBNK-RIKEN_ReSpect-PS093203, MSBNK-RIKEN_ReSpect-PS093202, MSBNK-RIKEN_ReSpect-PS093201, MSBNK-RIKEN-PR101030, MSBNK-RIKEN-PR100977, MSBNK-RIKEN_ReSpect-PS093205

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: 2.042

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Chemical structure download