Summary

IMPPAT Phytochemical identifier: IMPHY002723

Phytochemical name: Euphorbin H

Synonymous chemical names:
euphorbin h

External chemical identifiers:
CID:16133928

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Chemical structure information

SMILES:
OC1C2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)OC4OC5COC(=O)c6cc(O)c(c(c6-c6c(C(=O)OC5C(C4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4)O)O)cc(O)c(c6O)O)O)O)c(c(c3-c3c(C(=O)OC1C(C(O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O

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

InChIKey:
WDWBAQMVBNTSLS-UHFFFAOYSA-N

DeepSMILES:
OCCCOC=O)cccOcccccc6O))O))O)))C=O)OCOCCOC=O)cccO)ccc6-ccC=O)OC%15CC%19OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O))))))))))))))))ccc6-ccC=O)OC%16CCO%18)OC=O)cccO)ccc6)O))O))))))))O)))))ccO)cc6O))O)))))))O))O

Functional groups:
CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CC(COC(=O)c3cc(Oc4ccccc4C(=O)OC4OC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)ccc3-c3ccccc3C(=O)O2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CC(COC(O)C3CC(OC4CCCCC4C(O)OC4OC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C(OC(O)C5CCCCC5)C4OC(O)C4CCCCC4)CCC3C3CCCCC3C(O)O2)O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C(CC(C)C5CCCCC5)C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC(C2)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: 0.884

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Chemical structure download