Summary

IMPPAT Phytochemical identifier: IMPHY006904

Phytochemical name: Punicalagin

Synonymous chemical names:
punicalagin

External chemical identifiers:
CID:44567213

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Chemical structure information

SMILES:
OC1O[C@H]2COC(=O)c3cc(O)c(c(c3-c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(-c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O

InChI:
InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37+,40-,41+,48?/m0/s1

InChIKey:
ZJVUMAFASBFUBG-JQIYSYFTSA-N

DeepSMILES:
OCO[C@H]COC=O)cccO)ccc6-ccO)cO)ccc6c=O)occcc-ccC=O)O[C@H]%27[C@H][C@H]%31OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O))))))cc=O)o%12))c%106)))O))O))))))))))))O))O

Functional groups:
COC(C)O, c=O, cC(=O)OC, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2COC3COC(=O)c4ccccc4-c4ccc5oc(=O)c6c(ccc7oc(=O)c4c5c76)-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2-c2ccccc21

Scaffold Graph/Node level:
OC1OC2COC3COC(O)C4CCCCC4C4CCC5OC(O)C6C(CCC7OC(O)C4C5C76)C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCC3CCC(C)C4CCCCC4C4CCC5CC(C)C6C(CCC7CC(C)C4C5C76)C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2C2CCCCC12

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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: 0.903

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Chemical structure download