Summary

IMPPAT Phytochemical identifier: IMPHY003470

Phytochemical name: (3,4,5,11,13,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl) 3,4,5-trihydroxybenzoate

Synonymous chemical names:
hippomanin a

External chemical identifiers:
CID:323958

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Chemical structure information

SMILES:
OC1OC2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC2C(C1OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(38)45-23-21(37)22-13(43-27(23)41)5-42-25(39)7-3-11(30)17(33)19(35)14(7)15-8(26(40)44-22)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-37,41H,5H2

InChIKey:
MXXKTYINRPDXEE-UHFFFAOYSA-N

DeepSMILES:
OCOCCOC=O)cccO)ccc6-ccC=O)OC%15CC%19OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C1)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: 1.615

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Chemical structure download