Summary

IMPPAT Phytochemical identifier: IMPHY005356

Phytochemical name: (10R,11S)-11-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-di

Synonymous chemical names:
hippophaenin a

External chemical identifiers:
CID:16142774, ZINC:ZINC000196284393

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Chemical structure information

SMILES:
OC(=O)[C@@H]1OC(=O)c2cc(O)c(c(c2-c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3-c3c(C(=O)OC[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)cc(c(c3O)O)O)O)O)cc(c(c2O)O)O)O)O

InChI:
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)37(59)65-19-7-64-38(60)9-3-15(44)25(49)29(53)20(9)21-10(4-16(45)26(50)30(21)54)39(61)66-33(19)34-35(36(57)58)68-41(63)12-6-18(47)28(52)32(56)23(12)22-11(40(62)67-34)5-17(46)27(51)31(22)55/h1-6,19,33-35,42-56H,7H2,(H,57,58)/t19-,33-,34+,35-/m1/s1

InChIKey:
RBCBWTZJWLFGTN-RSWITDGQSA-N

DeepSMILES:
OC=O)[C@@H]OC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cccO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O)))))))))))cccc6O))O))O))))))O))O

Functional groups:
CC(=O)O, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC(=O)c2ccccc2-c2ccccc2C(=O)OC1C1COC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC(O)C2CCCCC2C2CCCCC2C(O)OC1C1COC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC(C)C2CCCCC2C2CCCCC2C(C)CC1C1CCC(C)C2CCCCC2C2CCCCC2C(C)C1)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: 0.8

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Chemical structure download