Summary

IMPPAT Phytochemical identifier: IMPHY008112

Phytochemical name: Eucalbanin C

Synonymous chemical names:
eucalbanin c

External chemical identifiers:
CID:101629793

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Chemical structure information

SMILES:
OC1O[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(c1Oc1c(O)cc2c(-c4c(cc(c(c4O)O)O)C(=O)O[C@H]4[C@H](COC2=O)OC([C@H]([C@@H]4OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)O)c1O)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)80)59(92)109-55-53-33(104-67(100)57(55)111-61(94)16-5-26(73)41(82)27(74)6-16)13-103-63(96)18-10-32(79)52(49(90)38(18)37-20(65(98)107-53)9-30(77)44(85)48(37)89)106-51-21(11-31(78)45(86)50(51)91)66(99)112-58-56(110-60(93)15-3-24(71)40(81)25(72)4-15)54-34(105-68(58)101)12-102-62(95)17-7-28(75)42(83)46(87)35(17)36-19(64(97)108-54)8-29(76)43(84)47(36)88/h1-11,33-34,53-58,67-91,100-101H,12-13H2/t33-,34+,53-,54-,55+,56-,57-,58-,67?,68?/m0/s1

InChIKey:
GYMKFSVPWNKBFJ-HISURSHVSA-N

DeepSMILES:
OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H]%15[C@@H][C@@H]%19OC=O)cccO)ccc6OccO)ccc-cccccc6O))O))O)))C=O)O[C@H][C@H]COC%11=O))))OC[C@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))O)))))))))c6O)))))))))O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC2COC(=O)c3ccc(Oc4ccccc4C(=O)OC4COC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C4OC(=O)c4ccccc4)cc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC2COC(O)C3CCC(OC4CCCCC4C(O)OC4COC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C4OC(O)C4CCCCC4)CC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCC(C)C3CCC(CC4CCCCC4C(C)CC4CCC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C4CC(C)C4CCCCC4)CC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1)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: 0.775

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Chemical structure download