Summary

IMPPAT Phytochemical identifier: IMPHY004350

Phytochemical name: Punicafolin

Synonymous chemical names:
punicafolin, punicatolin

External chemical identifiers:
CID:5320800, ChEMBL:CHEMBL507308, ZINC:ZINC000169291890

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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]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1

InChIKey:
DPBVYZVSXAZMAY-UUUCSUBKSA-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)cccO)ccc6)O))O))))))))[C@@H]%16OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC(C2OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC(C2OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C2CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1

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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: 0.956

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Chemical structure download