Summary

IMPPAT Phytochemical identifier: IMPHY005099

Phytochemical name: Theaflagallin

Synonymous chemical names:
theaflagallin

External chemical identifiers:
CID:21637545, SureChEMBL:SCHEMBL3840745

---

Chemical structure information

SMILES:
Oc1cc2O[C@@H]([C@H](Cc2c(c1)O)O)c1cc2cc(O)c(c(c2c(c(=O)c1)O)O)O

InChI:
InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)/t14-,20+/m0/s1

InChIKey:
KOXRJHMEFYNYME-VBKZILBWSA-N

DeepSMILES:
OcccO[C@@H][C@H]Cc6cc%10)O))))O))cccccO)ccc6cc=O)c%11))O)))O))O

Functional groups:
CO, c=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(C2CCc3ccccc3O2)cc2ccccc2c1

Scaffold Graph/Node level:
OC1CC2CCCCC2CC(C2CCC3CCCCC3O2)C1

Scaffold Graph level:
CC1CC2CCCCC2CC(C2CCC3CCCCC3C2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 2.063

---

Chemical structure download