Summary

IMPPAT Phytochemical identifier: IMPHY000780

Phytochemical name: Epiafzelechin 3-O-gallate

Synonymous chemical names:
(-)-epiafzelechin-3-o-gallate, 3-galloyl-(-)-epiafzelechin

External chemical identifiers:
CID:467295, ChEMBL:CHEMBL159706, ChEBI:136552, ZINC:ZINC000014727965, SureChEMBL:SCHEMBL9100860, MolPort-046-508-979

---

Chemical structure information

SMILES:
Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O

InChI:
InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)21-19(9-14-15(25)7-13(24)8-18(14)30-21)31-22(29)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1

InChIKey:
SDZPYNMXGUHFMZ-TZIWHRDSSA-N

DeepSMILES:
Occcccc6))[C@H]OcccO)ccc6C[C@H]%10OC=O)cccO)ccc6)O))O))))))))))O

Functional groups:
cC(=O)OC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 1.733

---

Chemical structure download