Summary

IMPPAT Phytochemical identifier: IMPHY008111

Phytochemical name: Eucalbanin B

Synonymous chemical names:
eucalbanin b

External chemical identifiers:
CID:101629792

---

Chemical structure information

SMILES:
OC1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@@H]4C(O)O[C@H]5[C@H]([C@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4-c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)c(c(c3-c3c(C(=O)OC2[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)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(92)109-55-53-34(105-67(100)57(55)111-61(94)16-5-26(73)41(81)27(74)6-16)13-103-63(96)20-11-32(46(86)50(90)38(20)37-19(65(98)107-53)9-30(77)44(84)49(37)89)104-52-21(10-31(78)45(85)51(52)91)66(99)112-58-56(110-60(93)15-3-24(71)40(80)25(72)4-15)54-33(106-68(58)101)12-102-62(95)17-7-28(75)42(82)47(87)35(17)36-18(64(97)108-54)8-29(76)43(83)48(36)88/h1-11,33-34,53-58,67-91,100-101H,12-13H2/t33-,34-,53?,54-,55-,56-,57-,58+,67?,68?/m1/s1

InChIKey:
XFWQENOIAWGGIS-KZZNQRMLSA-N

DeepSMILES:
OCO[C@@H]COC=O)cccOcccccc6O))O))O)))C=O)O[C@@H]CO)O[C@H][C@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6-ccC=O)OC%15)))cccc6O))O))O))))))O))O)))))))))))))))))ccc6-ccC=O)OC%15[C@H][C@H]%19OC=O)cccO)ccc6)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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC2COC(=O)c3cc(Oc4ccccc4C(=O)OC4COC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C4OC(=O)c4ccccc4)ccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC2COC(O)C3CC(OC4CCCCC4C(O)OC4COC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C4OC(O)C4CCCCC4)CCC3C3CCCCC3C(O)OC2C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCC(C)C3CC(CC4CCCCC4C(C)CC4CCC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C4CC(C)C4CCCCC4)CCC3C3CCCCC3C(C)CC2C1CC(C)C1CCCCC1)C1CCCCC1

---

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: 0.753

---

Chemical structure download