Summary

IMPPAT Phytochemical identifier: IMPHY012977

Phytochemical name: 1-Desgalloyleugeniin

Synonymous chemical names:
1-desgalloyl eugeniin, 1-desgalloyleugeniin

External chemical identifiers:
CID:9918701, ChEMBL:CHEMBL450376, ZINC:ZINC000008234336

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Chemical structure information

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

InChI:
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34-/m1/s1

InChIKey:
YKDNTEQLKGYZHT-JSAIFSMWSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1)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: 1.21

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Chemical structure download