Summary

IMPPAT Phytochemical identifier: IMPHY008116

Phytochemical name: Euphorscopin

Synonymous chemical names:
euphorscopin

External chemical identifiers:
CID:101597199

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Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@H]2O[C@H]3[C@H]([C@@H]1OC(=O)C1=CC(=O)C([C@@H]4[C@H]1c1c(C(=O)O2)cc(O)c(c1O4)O)(O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC3)cc(c(c1O)O)O)O)O

InChI:
InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)35(54)66-33-32-30-18(7-61-36(55)9-3-15(44)25(49)28(52)20(9)21-10(37(56)64-30)4-16(45)26(50)29(21)53)62-40(33)67-39(58)11-5-17(46)27(51)31-22(11)23-12(38(57)65-32)6-19(47)41(59,60)34(23)63-31/h1-6,18,23,30,32-34,40,42-46,48-53,59-60H,7H2/t18-,23-,30-,32+,33-,34+,40+/m1/s1

InChIKey:
IGGHLCVUAYAHMJ-SXMJCMORSA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))O[C@H][C@H]O[C@H][C@H][C@@H]6OC=O)C=CC=O)C[C@@H][C@H]6ccC=O)O%17))ccO)cc6O9))O))))))))O)O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O

Functional groups:
COC(=O)C1=CC(=O)C(O)(O)CC1, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=O)OC3C4OC(=O)c5ccccc5-c5ccccc5C(=O)OCC4OC(OC(=O)c4cccc5c4C2C(C1)O5)C3OC(=O)c1ccccc1

Scaffold Graph/Node level:
OC1CC2OC3CCCC4C(O)OC5OC6COC(O)C7CCCCC7C7CCCCC7C(O)OC6C(OC(O)C(C1)C2C34)C5OC(O)C1CCCCC1

Scaffold Graph level:
CC1CC2CC3CCCC4C(C)CC5CC6CCC(C)C7CCCCC7C7CCCCC7C(C)CC6C(CC(C)C(C1)C2C34)C5CC(C)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: 1.377

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Chemical structure download