Summary

IMPPAT Phytochemical identifier: IMPHY005379

Phytochemical name: Euphorbin G

Synonymous chemical names:
euphorbin g

External chemical identifiers:
CID:16197487

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Chemical structure information

SMILES:
Oc1cc(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4-c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)O)Oc1cc2C(=O)OC[C@H]3O[C@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]4[C@@H]([C@@H]3OC(=O)C3=CC(=O)C(C5(C3c3c(C(=O)O4)cc(c(c3O5)O)O)O)(O)O)OC(=O)c3c(-c2c(c1O)O)c(O)c(c(c3)O)O

InChI:
InChI=1S/C82H56O53/c83-26-1-16(2-27(84)47(26)95)69(109)129-65-62-38(14-122-72(112)19-7-32(89)50(98)56(104)41(19)42-20(74(114)127-62)8-33(90)51(99)57(42)105)126-80(67(65)131-70(110)17-3-28(85)48(96)29(86)4-17)134-78(118)25-11-35(92)53(101)60(108)61(25)124-37-12-23-44(59(107)55(37)103)43-21(9-34(91)52(100)58(43)106)75(115)130-66-63-39(15-123-73(23)113)125-79(133-71(111)18-5-30(87)49(97)31(88)6-18)68(66)132-76(116)22-10-36(93)54(102)64-45(22)46-24(77(117)128-63)13-40(94)81(119,120)82(46,121)135-64/h1-13,38-39,46,62-63,65-68,79-80,83-93,95-108,119-121H,14-15H2/t38-,39-,46?,62-,63-,65+,66-,67-,68+,79-,80+,82?/m1/s1

InChIKey:
SGRWYYPNERHJAA-MTUQFVDBSA-N

DeepSMILES:
OcccC=O)O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O)))))))))))))ccc6O))O))OcccC=O)OC[C@H]O[C@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@@H][C@@H]6OC=O)C=CC=O)CCC6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))OC=O)cc-c%14cc%18O))O)))cO)ccc6)O))O

Functional groups:
cC(=O)OC, cC(=O)O[C@@H](C)OC, cC(=O)O[C@H](C)OC, cO, cOC1(O)CC(C(=O)OC)=CC(=O)C1(O)O, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=O)OC3C4COC(=O)c5cc(Oc6ccccc6C(=O)OC6OC7COC(=O)c8ccccc8-c8ccccc8C(=O)OC7C(OC(=O)c7ccccc7)C6OC(=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)OC8OC9COC(O)C%10CCCCC%10C%10CCCCC%10C(O)OC9C(OC(O)C9CCCCC9)C8OC(O)C8CCCCC8)CCC7C7CCCCC7C(O)OC5C6OC(O)C(C1)C2C34

Scaffold Graph level:
CC1CC2CC3CCCC4C(C)CC5C(CC(C)C6CCCCC6)CC6CCC(C)C7CC(CC8CCCCC8C(C)CC8CC9CCC(C)C%10CCCCC%10C%10CCCCC%10C(C)CC9C(CC(C)C9CCCCC9)C8CC(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: 0.989

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Chemical structure download