Summary

IMPPAT Phytochemical identifier: IMPHY008800

Phytochemical name: Kzeyiyxacmutrm-uhfffaoysa-

Synonymous chemical names:
punigluconin

External chemical identifiers:
CID:44631480

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Chemical structure information

SMILES:
OC1COC(=O)c2cc(O)c(c(c2-c2c(C(=O)OC1C(C(C(=O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c2O)O)O)O

InChI:
InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)

InChIKey:
KZEYIYXACMUTRM-UHFFFAOYSA-N

DeepSMILES:
OCCOC=O)cccO)ccc6-ccC=O)OC%15CCC=O)O))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC(OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC(OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC(CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)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: 1.043

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Chemical structure download