Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009246

Phytochemical name: Eucalbanin b

Synonymous chemical names:
eucalbanin b

External chemical identifiers:
CID:CID_101591821

---

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(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O[C@]1(O)C(O)O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)c(c3O)O)O)O

InChI:
InChI=1S/C68H50O45/c69-22-1-14(2-23(70)39(22)79)58(92)110-55-53-33(106-66(100)56(55)111-59(93)15-3-24(71)40(80)25(72)4-15)12-103-61(95)18-8-29(76)43(83)48(88)36(18)38-20(64(98)108-53)11-32(46(86)50(38)90)105-52-21(10-31(78)45(85)51(52)91)65(99)113-68(102)57(112-60(94)16-5-26(73)41(81)27(74)6-16)54-34(107-67(68)101)13-104-62(96)17-7-28(75)42(82)47(87)35(17)37-19(63(97)109-54)9-30(77)44(84)49(37)89/h1-11,33-34,53-57,66-67,69-91,100-102H,12-13H2/t33-,34-,53-,54-,55+,56-,57+,66?,67?,68+/m1/s1

InChIKey:
ZDMCLLULEANQTA-PPVBHBTFSA-N

DeepSMILES:
OCO[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)))))))))))ccOcccccc6O))O))O)))C=O)O[C@]O)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)))))))))))))))))cc6O))O)))))))O))O

Functional groups:
COC(O)C, cC(=O)OC, cO, cOc, cC(=O)O[C@@](O)(C)C(O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC2COC(=O)c3ccccc3-c3ccc(Oc4ccccc4C(=O)OC4COC5COC(=O)c6ccccc6-c6ccccc6C(=O)OC5C4OC(=O)c4ccccc4)cc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC2COC(O)C3CCCCC3C3CCC(OC4CCCCC4C(O)OC4COC5COC(O)C6CCCCC6C6CCCCC6C(O)OC5C4OC(O)C4CCCCC4)CC3C(O)OC2C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCC(C)C3CCCCC3C3CCC(CC4CCCCC4C(C)CC4CCC5CCC(C)C6CCCCC6C6CCCCC6C(C)CC5C4CC(C)C4CCCCC4)CC3C(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: 0.934

---

Chemical structure download