Summary

IMPPAT Phytochemical identifier: IMPHY006724

Phytochemical name: Granatin B

Synonymous chemical names:
granatin b

Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]4[C@H]1OC(=O)C1=CC(=O)C(C5(C1c1c(C(=O)O[C@H]24)cc(c(c1O5)O)O)O)(O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)40(59,60)41(23,61)68-31)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41?/m1/s1

InChIKey:
FFNTWLBZRJZJEJ-PYGBXMOSSA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)C=CC=O)CCC6ccC=O)O[C@H]%29%15)))cccc6O9))O))O))))))O))O)O)))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
cC(=O)OC, cC(=O)O[C@@H](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)OC3C(OC(=O)c4ccccc4)OC4COC(=O)c5ccccc5-c5ccccc5C(=O)OC3C4OC(=O)c3cccc4c3C2C(C1)O4

Scaffold Graph/Node level:
OC1CC2OC3CCCC4C(O)OC5C6COC(O)C7CCCCC7C7CCCCC7C(O)OC5C(OC(O)C(C1)C2C34)C(OC(O)C1CCCCC1)O6

Scaffold Graph level:
CC1CC2CC3CCCC4C(C)CC5C6CCC(C)C7CCCCC7C7CCCCC7C(C)CC5C(CC(C)C(C1)C2C34)C(CC(C)C1CCCCC1)C6

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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: 1.561

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Chemical structure download