Summary

IMPPAT Phytochemical identifier: IMPHY007987

Phytochemical name: Euphorhelin

Synonymous chemical names:
euphorhelin

External chemical identifiers:
CID:101597200

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@H]5[C@H]([C@@H]4OC(=O)C4=CC(=O)C([C@@H]6[C@@H]4c4c(C(=O)O5)cc(c(c4O6)O)O)(O)O)OC(=O)c4c(-c3c(c2O)O)c(O)c(c(c4)O)O)O)O)[C@@H](O[C@@H]([C@H]1O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)58(91)101-12-32-46(86)50(90)54(66(104-32)111-59(92)15-3-24(71)40(80)25(72)4-15)108-65(98)21-9-29(76)43(83)49(89)51(21)103-31-10-19-36(48(88)45(31)85)35-17(7-28(75)42(82)47(35)87)62(95)109-55-52-33(13-102-61(19)94)105-67(112-60(93)16-5-26(73)41(81)27(74)6-16)56(55)110-63(96)18-8-30(77)44(84)53-37(18)38-20(64(97)107-52)11-34(78)68(99,100)57(38)106-53/h1-11,32-33,38,46,50,52,54-57,66-67,69-77,79-90,99-100H,12-13H2/t32-,33-,38+,46-,50+,52-,54-,55+,56-,57+,66+,67+/m1/s1

InChIKey:
WLORYQPNFCDWBQ-ZWTUTABXSA-N

DeepSMILES:
O[C@@H][C@@H]OC=O)cccO)ccc6OcccC=O)OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)C=CC=O)C[C@@H][C@@H]6ccC=O)O%15))cccc6O9))O))O)))))))O)O))))))))OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O))))))))))))))))))))O))O)))))))[C@@H]O[C@@H][C@H]6O))COC=O)cccO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=O)OC3C4COC(=O)c5cc(Oc6ccccc6C(=O)OC6CCC(COC(=O)c7ccccc7)OC6OC(=O)c6ccccc6)ccc5-c5ccccc5C(=O)OC3C(OC(=O)c3cccc5c3C2C(C1)O5)C(OC(=O)c1ccccc1)O4

Scaffold Graph/Node level:
OC1CC2OC3CCCC4C(O)OC5C(OC(O)C6CCCCC6)OC6COC(O)C7CC(OC8CCCCC8C(O)OC8CCC(COC(O)C9CCCCC9)OC8OC(O)C8CCCCC8)CCC7C7CCCCC7C(O)OC5C6OC(O)C(C1)C2C34

Scaffold Graph level:
CC1CC2CC3CCCC4C(C)CC5C(CC(C)C6CCCCC6)CC6CCC(C)C7CC(CC8CCCCC8C(C)CC8CCC(CCC(C)C9CCCCC9)CC8CC(C)C8CCCCC8)CCC7C7CCCCC7C(C)CC5C6CC(C)C(C1)C2C34

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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: 1.222

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Chemical structure download