Summary

IMPPAT Phytochemical identifier: IMPHY006999

Phytochemical name: Strictinin

Synonymous chemical names:
strictinin

External chemical identifiers:
CID:73330, ChEMBL:CHEMBL504212, ZINC:ZINC000049898261

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O

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

InChIKey:
FYIJLTSMNXUNLT-CXQFPWCTSA-N

DeepSMILES:
O[C@H][C@@H]O[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O))))))))))OC=O)cccO)ccc6)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(OC1CCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC2O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2OC(O)C3CCCCC3C3CCCCC3C(O)OCC2O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CC(C)C3CCCCC3C3CCCCC3C(C)CCC2C1)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: 1.588

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Chemical structure download