Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012007

Phytochemical name: Punicalagin

Synonymous chemical names:
Punicalagin, punicalagin

External chemical identifiers:
CID:CID_16129719, ChEMBL:CHEMBL1984101, Molport-020-005-787

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Chemical structure information

SMILES:
O=CC1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c(c3-c3c(O)c(O)c4c5c3c(=O)oc3c5c(c(-c5c(C(=O)OCC1O)cc(O)c(c5O)O)c(O)c3O)c(=O)o4)O)O)cc(c(c2O)O)O)O)O

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

InChIKey:
SKNLUADAGHCXKF-UHFFFAOYSA-N

DeepSMILES:
O=CCOC=O)cccO)ccc6-ccC=O)OC%14COC=O)cccO)ccc6-ccO)cO)ccc6c=O)occ6cc-ccC=O)OCC%27O)))))ccO)cc6O))O))))))cO)c6O))))c=O)o%10))))))))))))))O))O)))))))))))cccc6O))O))O))))))O))O

Functional groups:
CC=O, cC(=O)OC, cO, c=O, coc, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(C2CCOC(=O)c3ccccc3-c3ccc4oc(=O)c5c(ccc6oc(=O)c3c4c65)-c3ccccc3C(=O)O2)OC(=O)c2ccccc2-c2ccccc21

Scaffold Graph/Node level:
OC1OCC(C2CCOC(O)C3CCCCC3C3CCC4OC(O)C5C(CCC6OC(O)C3C4C65)C3CCCCC3C(O)O2)OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCC(C2CCCC(C)C3CCCCC3C3CCC4CC(C)C5C(CCC6CC(C)C3C4C65)C3CCCCC3C(C)C2)CC(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: 0.862

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Chemical structure download