Summary

IMPPAT Phytochemical identifier: IMPHY008583

Phytochemical name: Mallotinic acid

Synonymous chemical names:
mallotinic acid

External chemical identifiers:
CID:10056140, ChEMBL:CHEMBL448796, ChEBI:81154, ZINC:ZINC000095615050, SureChEMBL:SCHEMBL5381585

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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(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O

InChI:
InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1

InChIKey:
AJIFASHLGBHDDS-GEFDNOIESA-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)))))ccOcccccc6O))O))O)))C=O)O)))))cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CC(COC(=O)c3ccccc3-c3ccc(Oc4ccccc4)cc3C(=O)O2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CC(COC(O)C3CCCCC3C3CCC(OC4CCCCC4)CC3C(O)O2)O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CCCCC3C3CCC(CC4CCCCC4)CC3C(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: 1.531

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Chemical structure download