Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010978

Phytochemical name: Iriflophenone 3-C-glucoside

Synonymous chemical names:
3,5-di-beta-d-glucopyranosyl-2,4,4',6-tetrahydroxybenzophenone, iriflophenone-3-c-beta-d-glucoside, 2,4,4',6-tetrahydroxybenzophenone

External chemical identifiers:
CID:CID_184358, ChEMBL:CHEMBL3358632, ZINC:ZINC000006092746, MolPort-001-741-529

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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)cc(c(c1O)C(=O)c1ccc(cc1)O)O

InChI:
InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1

InChIKey:
BZYKNVLTMWYEFA-ZJKJAXBQSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)cccccc6))O)))))))O

Functional groups:
CO, COC, cO, cC(c)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)c1cccc(C2CCCCO2)c1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1CCCC(C2CCCCO2)C1

Scaffold Graph level:
CC(C1CCCCC1)C1CCCC(C2CCCCC2)C1

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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: 1.786

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Chemical structure download