Summary

IMPPAT Phytochemical identifier: IMPHY014287

Phytochemical name: [1-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate

Synonymous chemical names:
punicacortein a

External chemical identifiers:
CID:14035445

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Chemical structure information

SMILES:
OCC(C(C1OC(=O)c2cc(O)c(c(c2-c2c3C(=O)OC1C(O)c3c(O)c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2

InChIKey:
TXPZOUVETLGUPE-UHFFFAOYSA-N

DeepSMILES:
OCCCCOC=O)cccO)ccc6-ccC=O)OC%14CO)c6cO)cc%10O))O)))))))))))O))O))))))))O))OC=O)cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCC1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1

Scaffold Graph/Node level:
OC(OCCC1OC(O)C2CCCCC2C2CCCC3CC1OC(O)C32)C1CCCCC1

Scaffold Graph level:
CC(CCCC1CC(C)C2CCCCC2C2CCCC3CC1CC(C)C32)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: 1.795

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Chemical structure download