Summary

IMPPAT Phytochemical identifier: IMPHY011099

Phytochemical name: Isocorilagin

Synonymous chemical names:
isocorilagin

External chemical identifiers:
CID:10077799, ZINC:ZINC000029335511

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Chemical structure information

SMILES:
O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]1[C@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27-/m1/s1

InChIKey:
TUSDEZXZIZRFGC-LNBIJUBGSA-N

DeepSMILES:
O[C@@H][C@H]COC=O)cccO)ccc6-ccC=O)O[C@@H]%16[C@H][C@H]O%18)OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CC(COC(=O)c3ccccc3-c3ccccc3C(=O)O2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CC(COC(O)C3CCCCC3C3CCCCC3C(O)O2)O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C2)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: 1.576

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Chemical structure download