Summary

IMPPAT Phytochemical identifier: IMPHY001356

Phytochemical name: 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,21,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-

Synonymous chemical names:
ellagitannin-syzyginin a

External chemical identifiers:
CID:102445429

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Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@@H]2OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC[C@H]2O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(c(c3O)Oc1c(cc(c(c1O)O)O)C(=O)O)O)O)O

InChI:
InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)58)43(68)77-40-39-26(74-48(79-45(70)13-5-21(53)31(60)22(54)6-13)41(40)78-44(69)12-3-19(51)30(59)20(52)4-12)10-73-46(71)14-8-25(57)38(75-37-16(42(66)67)9-24(56)33(62)36(37)65)35(64)28(14)27-15(47(72)76-39)7-23(55)32(61)34(27)63/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1

InChIKey:
HYXQWPAKDBAJLB-DQLQDYHGSA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))O[C@H][C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15O[C@H][C@@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))))cccc6O))Occcccc6O))O))O)))C=O)O))))))O))))))O))O

Functional groups:
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(OC1OC2COC(=O)c3ccc(Oc4ccccc4)cc3-c3ccccc3C(=O)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1OC2COC(O)C3CCC(OC4CCCCC4)CC3C3CCCCC3C(O)OC2C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CCC(CC4CCCCC4)CC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)C1CC(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: 1.082

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Chemical structure download