Summary

IMPPAT Phytochemical identifier: IMPHY008128

Phytochemical name: Eucalbanin A

Synonymous chemical names:
eucalbanin a

External chemical identifiers:
CID:16139086

---

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)cc2c4c1oc(=O)c1c4c(oc2=O)c(c(c1)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)56)42(64)77-40-37-22(8-71-43(65)10-3-17(51)28(57)32(61)23(10)24-11(44(66)74-37)4-18(52)29(58)33(24)62)72-48(70)41(40)78-47(69)14-7-19(53)30(59)34(63)35(14)73-36-21(55)6-13-26-25-12(46(68)76-39(26)36)5-20(54)31(60)38(25)75-45(13)67/h1-7,22,37,40-41,48-63,70H,8H2/t22-,37-,40+,41-,48?/m1/s1

InChIKey:
AQBKMQLOIPEZHA-HDJMFDPVSA-N

DeepSMILES:
OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6OccO)cccc6oc=O)cc6coc%10=O)))ccc6)O))O)))))))))))))))O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O)))))))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C(OC(=O)c2ccccc2Oc2ccc3c(=O)oc4cccc5c(=O)oc2c3c45)COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC21)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C(OC(O)C2CCCCC2OC2CCC3C(O)OC4CCCC5C(O)OC2C3C45)COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC21)C1CCCCC1

Scaffold Graph level:
CC(CC1C(CC(C)C2CCCCC2CC2CCC3C(C)CC4CCCC5C(C)CC2C3C45)CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC21)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: 1.314

---

Chemical structure download