Summary

IMPPAT Phytochemical identifier: IMPHY000896

Phytochemical name: 2,3-(S)-hexahydroxydiphenoyl-D-glucose

Synonymous chemical names:
2,3(s)-hhdp-6-o-galloyl-d-glucose, 4,6-hexahydroxydiphenoyl glucose

External chemical identifiers:
CID:492390

---

Chemical structure information

SMILES:
OCC1OC(O)C2C(C1O)OC(=O)c1cc(O)c(c(c1-c1c(C(=O)O2)cc(O)c(c1O)O)O)O

InChI:
InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2

InChIKey:
GEAGRKQCZVLNAU-UHFFFAOYSA-N

DeepSMILES:
OCCOCO)CCC6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCOCC2OC(=O)c2ccccc2-c2ccccc21

Scaffold Graph/Node level:
OC1OC2CCOCC2OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2CC(C)C2CCCCC2C2CCCCC12

---

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: 1.714

---

Chemical structure download