Summary

IMPPAT Phytochemical identifier: IMPHY007496

Phytochemical name: Laevigatin A

Synonymous chemical names:
laevigatin a

External chemical identifiers:
CID:14374737, ZINC:ZINC000238780335

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O

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

InChIKey:
IJUHAPKWLZACFS-FEGNPHFYSA-N

DeepSMILES:
OC[C@H]O[C@H]OC=O)cccO)ccc6)Occcccc6O))O))O)))C=O)O))))))O)))))))[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)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(OC1OCCC2OC(=O)c3ccccc3-c3ccccc3C(=O)OC21)c1cccc(Oc2ccccc2)c1

Scaffold Graph/Node level:
OC(OC1OCCC2OC(O)C3CCCCC3C3CCCCC3C(O)OC21)C1CCCC(OC2CCCCC2)C1

Scaffold Graph level:
CC(CC1CCCC2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCC(CC2CCCCC2)C1

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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: 1.405

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Chemical structure download