Summary

IMPPAT Phytochemical identifier: IMPHY000818

Phytochemical name: Phlorin

Synonymous chemical names:
phlorin, phlorin (phloro-glucinol beta-glucoside)

External chemical identifiers:
CID:476785, ZINC:ZINC000006524447, SureChEMBL:SCHEMBL8657183, MolPort-028-754-117

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1

InChIKey:
WXTPOHDTGNYFSB-RMPHRYRLSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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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: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 2.288

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Chemical structure download