Summary

IMPPAT Phytochemical identifier: IMPHY001704

Phytochemical name: Oenothein B

Synonymous chemical names:
oenothein b

External chemical identifiers:
CID:16132398

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Chemical structure information

SMILES:
O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@@H]([C@@H]([C@H]4OC(=O)c4c(-c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(93)109-56-52(92)68(112-61(95)16-5-26(73)41(81)27(74)6-16)106-34-13-103-63(97)20-11-32(46(86)50(90)38(20)37-19(64(98)107-54(34)56)9-30(77)44(84)49(37)89)104-53-21(10-31(78)45(85)51(53)91)66(100)111-58-57(110-60(94)15-3-24(71)40(80)25(72)4-15)55-33(105-67(58)101)12-102-62(96)17-7-28(75)42(82)47(87)35(17)36-18(65(99)108-55)8-29(76)43(83)48(36)88/h1-11,33-34,52,54-58,67-92,101H,12-13H2/t33-,34-,52-,54+,55-,56+,57+,58-,67-,68+/m1/s1

InChIKey:
SHYSVHSGJVNSLX-MQPGLQCDSA-N

DeepSMILES:
O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@@H][C@H]6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))O)))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
CO, CO[C@H](C)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(OC1CC(OC(=O)c2ccccc2)C2OC(=O)c3ccccc3-c3ccc(Oc4ccccc4C(=O)OC4COC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C4OC(=O)c4ccccc4)cc3C(=O)OCC2O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC(OC(O)C2CCCCC2)C2OC(O)C3CCCCC3C3CCC(OC4CCCCC4C(O)OC4COC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C4OC(O)C4CCCCC4)CC3C(O)OCC2O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CCC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC2C(CC(C)C2CCCCC2)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: 0.883

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Chemical structure download