Summary

IMPPAT Phytochemical identifier: IMPHY000944

Phytochemical name: Biflorin

Synonymous chemical names:
biflorin

External chemical identifiers:
CID:441959, ChEMBL:CHEMBL463312, ChEBI:3094, ZINC:ZINC000004097840

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C

InChI:
InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1

InChIKey:
XTZWWMZDVUKEDJ-SPEJKDPOSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)C

Functional groups:
CO, COC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CCOC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CCCC2CCC(C3CCCCC3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.337

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Chemical structure download