Summary

IMPPAT Phytochemical identifier: IMPHY000509

Phytochemical name: Granatin A

Synonymous chemical names:
granatin a

Chemical structure information

SMILES:
OC1C2OC(=O)c3cc(O)c(c4c3C3C(=CC(=O)C(C3(O4)O)(O)O)C(=O)OC1C1OC2COC(=O)c2cc(O)c(c(c2-c2c(C(=O)O1)cc(O)c(c2O)O)O)O)O

InChI:
InChI=1S/C34H24O23/c35-10-1-6-15(22(42)19(10)39)16-7(2-11(36)20(40)23(16)43)30(47)56-32-27-24(44)25(13(53-32)5-52-28(6)45)54-29(46)8-3-12(37)21(41)26-17(8)18-9(31(48)55-27)4-14(38)33(49,50)34(18,51)57-26/h1-4,13,18,24-25,27,32,35-37,39-44,49-51H,5H2

InChIKey:
GSZXURISMHFXFN-UHFFFAOYSA-N

DeepSMILES:
OCCOC=O)cccO)ccc6CC=CC=O)CC6O9)O))O)O))))C=O)OC%15COC%17COC=O)cccO)ccc6-ccC=O)O%16))ccO)cc6O))O)))))))O))O))))))))))))))))))O

Functional groups:
CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOC1(O)CC(C(=O)OC)=CC(=O)C1(O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=O)OC3CC(OC(=O)c4cccc5c4C2C(C1)O5)C1COC(=O)c2ccccc2-c2ccccc2C(=O)OC3O1

Scaffold Graph/Node level:
OC1CC2OC3CCCC4C(O)OC5CC(OC(O)C(C1)C2C34)C1OC(O)C2CCCCC2C2CCCCC2C(O)OCC5O1

Scaffold Graph level:
CC1CC2CC3CCCC4C(C)CC5CC(CC(C)C(C1)C2C34)C1CC(C)C2CCCCC2C2CCCCC2C(C)CCC5C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.874

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Chemical structure download