Summary

IMPPAT Phytochemical identifier: IMPHY004827

Phytochemical name: Pedunculagin

Synonymous chemical names:
pedunculagin

External chemical identifiers:
CID:442688, ChEMBL:CHEMBL506204, ChEBI:7948

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Chemical structure information

SMILES:
OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1

InChIKey:
IYMHVUYNBVWXKH-ZITZVVOASA-N

DeepSMILES:
OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
COC(C)O, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2OCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2-c2ccccc21

Scaffold Graph/Node level:
OC1OCC2OCC3OC(O)C4CCCCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCC2CCC3CC(C)C4CCCCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2C2CCCCC12

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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: 0.963

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Chemical structure download