Summary

IMPPAT Phytochemical identifier: IMPHY001355

Phytochemical name: [(10R,11R,12R,13R,15R)-3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,7.010,15.022,31.024,29]hentriaconta-1(31),2,4,6,19,21,24(29),25,27-nonaen-11-yl] 3,4,5-

Synonymous chemical names:
syzyginin b

External chemical identifiers:
CID:102445430, ZINC:ZINC000238770876

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Chemical structure information

SMILES:
O[C@H]1[C@H](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-c1c(C(=O)OC2)cc(c2c1Oc1cc(O)c(c(c1O2)O)O)O)O)O

InChI:
InChI=1S/C33H24O21/c34-10-1-7(2-11(35)19(10)39)30(45)54-29-24(44)33(48)51-16-6-49-31(46)9-4-14(38)25-28(50-15-5-13(37)21(41)23(43)26(15)52-25)18(9)17-8(32(47)53-27(16)29)3-12(36)20(40)22(17)42/h1-5,16,24,27,29,33-44,48H,6H2/t16-,24-,27-,29-,33-/m1/s1

InChIKey:
MAXKGPWNOZDAPO-PMLMINKNSA-N

DeepSMILES:
O[C@H][C@H]O)O[C@H][C@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6OcccO)ccc6O%10))O))O))))))))O))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCOC2COC(=O)c3ccc4c(c3-c3ccccc3C(=O)OC21)Oc1ccccc1O4)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCOC2COC(O)C3CCC4OC5CCCCC5OC4C3C3CCCCC3C(O)OC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC2CCC(C)C3CCC4CC5CCCCC5CC4C3C3CCCCC3C(C)CC21)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: 1.715

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Chemical structure download