Summary

IMPPAT Phytochemical identifier: IMPHY004845

Phytochemical name: Gallocatechin-(4alpha->8)-epigallocatechin

Synonymous chemical names:
gallocatechin(4α-8)epigallocatechin, prodelphinidin b4

External chemical identifiers:
CID:442682, ChEMBL:CHEMBL349509, ChEBI:5270, ZINC:ZINC000004098615

---

Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1

InChIKey:
RTEDIEITOBJPNI-MMKMIGCXSA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@H][C@@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccO)ccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O

Functional groups:
CO, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC(C3CCCC4CCC(C5CCCCC5)OC43)C3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCC(C4CC(C5CCCCC5)CC5CCCCC54)C3C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Proanthocyanins

NP-Likeness score: 1.878

---

Chemical structure download