Summary

IMPPAT Phytochemical identifier: IMPHY014615

Phytochemical name: Aleurinin C

Synonymous chemical names:
aleurinin c

External chemical identifiers:
CID:102268768

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Chemical structure information

SMILES:
CC(=O)CO[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]4[C@H]1OC(=O)C1=CC(=O)[C@]5(C([C@@]1(C(=O)O[C@H]24)c1ccc(c(c1O5)O)O)(O)O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C37H28O24/c1-9(38)7-56-33-29-28-27(60-34(51)35-12-2-3-14(39)23(45)26(12)61-36(52,37(35,53)54)18(42)6-13(35)32(50)59-29)17(57-33)8-55-30(48)10-4-15(40)21(43)24(46)19(10)20-11(31(49)58-28)5-16(41)22(44)25(20)47/h2-6,17,27-29,33,39-41,43-47,52-54H,7-8H2,1H3/t17-,27-,28+,29-,33-,35+,36+/m1/s1

InChIKey:
DFYXJCUWKFCCAO-VXSVGVEHSA-N

DeepSMILES:
CC=O)CO[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)C=CC=O)[C@]C[C@@]6C=O)O[C@H]%27%13)))cccccc6O%10))O))O))))))O)O))O)))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
CC(C)=O, COC(C)=O, CO[C@@H](C)OC, cC(=O)OC, cO, cO[C@@]1(O)C(=O)C=C(C(=O)OC)CC1(O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2COC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC2C3OC(=O)C23CC(Oc4ccccc42)C(=O)C=C13

Scaffold Graph/Node level:
OC1CC2C(O)OC3COC4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C4OC(O)C23CC1OC1CCCCC13

Scaffold Graph level:
CC1CC2C(C)CC3CCC4CCC(C)C5CCCCC5C5CCCCC5C(C)CC3C4CC(C)C23CC1CC1CCCCC13

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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: 1.455

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Chemical structure download