Summary

IMPPAT Phytochemical identifier: IMPHY004511

Phytochemical name: 3,5-Di-beta-D-glucopyranosyl-2,4,4',6-tetrahydroxybenzophenone

Synonymous chemical names:
2,4,4',6-tetrahydroxybenzophenone

External chemical identifiers:
CID:51039168, ZINC:ZINC000198510067

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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)c(C(=O)c2ccc(cc2)O)c(c(c1O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C25H30O15/c26-5-9-15(30)20(35)22(37)24(39-9)12-17(32)11(14(29)7-1-3-8(28)4-2-7)18(33)13(19(12)34)25-23(38)21(36)16(31)10(6-27)40-25/h1-4,9-10,15-16,20-28,30-38H,5-6H2/t9-,10-,15-,16-,20+,21+,22-,23-,24+,25+/m1/s1

InChIKey:
LKTVJEURNIMBMX-QUVGRWIJSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cC=O)cccccc6))O))))))ccc6O))[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)c1cc(C2CCCCO2)cc(C2CCCCO2)c1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1CC(C2CCCCO2)CC(C2CCCCO2)C1

Scaffold Graph level:
CC(C1CCCCC1)C1CC(C2CCCCC2)CC(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: 1.164

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Chemical structure download