Summary

IMPPAT Phytochemical identifier: IMPHY000883

Phytochemical name: Gemin D

Synonymous chemical names:
gemin d

External chemical identifiers:
CID:471119

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Chemical structure information

SMILES:
O=CC(C(C1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)OCC1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O

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

InChIKey:
XKVYZLLWKHGKMT-UHFFFAOYSA-N

DeepSMILES:
O=CCCCOC=O)cccO)ccc6-ccC=O)OCC%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(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: 1.479

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Chemical structure download