Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009644

Phytochemical name: Phlorizin

Synonymous chemical names:
phlorizin, phloridizin, phloridzin, phlorhizin, Phlorizin

External chemical identifiers:
CID:CID_6072, ChEMBL:CHEMBL245067, ChEBI:CHEBI:8113, ZINC:ZINC000003875408, FDASRS:CU9S17279X, SureChEMBL:SCHEMBL17290, MolPort-002-525-341

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

InChIKey:
IOUVKUPGCMBWBT-QNDFHXLGSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6C=O)CCcccccc6))O)))))))))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS086406, MSBNK-RIKEN_ReSpect-PS086407, MSBNK-RIKEN_ReSpect-PS086408, MSBNK-RIKEN_ReSpect-PS086409, MSBNK-RIKEN_ReSpect-PS086410, MSBNK-RIKEN_ReSpect-PS086411, MSBNK-Washington_State_Univ-BML81935, MSBNK-Washington_State_Univ-BML00593, MSBNK-Washington_State_Univ-BML00598, MSBNK-Washington_State_Univ-BML81936, MSBNK-Washington_State_Univ-BML81938, MSBNK-Washington_State_Univ-BML00588, MSBNK-RIKEN_ReSpect-PS086405, MSBNK-MPI_for_Chemical_Ecology-CE000075, MSBNK-RIKEN_ReSpect-PS086403, MSBNK-RIKEN_ReSpect-PS086402, MSBNK-RIKEN_ReSpect-PS086401, MSBNK-RIKEN-PR020074, MSBNK-MPI_for_Chemical_Ecology-CE000074, MSBNK-MPI_for_Chemical_Ecology-CE000073, MSBNK-MPI_for_Chemical_Ecology-CE000072, MSBNK-MPI_for_Chemical_Ecology-CE000071, MSBNK-IPB_Halle-PB006209, MSBNK-IPB_Halle-PB006208, MSBNK-IPB_Halle-PB006207, MSBNK-RIKEN_ReSpect-PS086404

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)c1ccccc1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1

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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: Chalcones

NP-Likeness score: 1.802

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Chemical structure download