Summary

IMPPAT Phytochemical identifier: IMPHY001763

Phytochemical name: Ternstroside F

Synonymous chemical names:
tetraacetate,3,acyl-3,4-dehydrogentiopicroside

External chemical identifiers:
CID:16091524, ChEBI:66208, ZINC:ZINC000035066243

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCCc2cc(O)c(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)Cc1ccc(c(c1)O)O

InChI:
InChI=1S/C22H26O12/c23-9-17-19(30)20(31)21(34-18(29)6-10-1-2-12(24)14(26)5-10)22(33-17)32-4-3-11-7-15(27)16(28)8-13(11)25/h1-2,5,7-8,17,19-28,30-31H,3-4,6,9H2/t17-,19-,20+,21-,22-/m1/s1

InChIKey:
OHBCQZHHEGRATF-MIUGBVLSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCcccO)ccc6O)))O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)Ccccccc6)O))O

Functional groups:
CC(=O)OC, CO, CO[C@@H](C)OC, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CCCOC1OCCc1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CCCOC1OCCC1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCCCC1CCCC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2)

NP Classifier Class: Phenylethanoids

NP-Likeness score: 1.725

---

Chemical structure download