Summary

IMPPAT Phytochemical identifier: IMPHY002419

Phytochemical name: Ellagitannin

Synonymous chemical names:
ellagi tannin, ellagitannin

External chemical identifiers:
CID:101601927

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Chemical structure information

SMILES:
CC(=O)C[C@]1(O)C(=O)C=C2[C@@H]3[C@@]1(O)Oc1c3c(cc(c1O)O)C(=O)O[C@H]1[C@H]3[C@@H](OC2=O)[C@@H](O[C@@H]1COC(=O)c1c(-c2c(C(=O)O3)cc(O)c(c2O)O)c(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33-,35+,36-,42+,43+,44-/m1/s1

InChIKey:
DVBQHEGQMJLCBQ-OZMZSAIPSA-N

DeepSMILES:
CC=O)C[C@]O)C=O)C=C[C@@H][C@@]6O)Occ5cccc6O))O)))C=O)O[C@H][C@H][C@@H]OC%14=O)))[C@@H]O[C@@H]6COC=O)cc-ccC=O)O%14))ccO)cc6O))O))))))cO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O

Functional groups:
CC(C)=O, CO, COC(=O)C(C)=CC(C)=O, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cO[C@](C)(C)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: 1.529

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Chemical structure download