Summary

IMPPAT Phytochemical identifier: IMPHY006864

Phytochemical name: Punicalin

Synonymous chemical names:
punicalin

External chemical identifiers:
CID:44567214

---

Chemical structure information

SMILES:
OC1O[C@H]2COC(=O)c3cc(O)c(c(c3-c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(-c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O

InChI:
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25+,26+,27+,34?/m0/s1

InChIKey:
IQHIEHIKNWLKFB-GEIWXXOPSA-N

DeepSMILES:
OCO[C@H]COC=O)cccO)ccc6-ccO)cO)ccc6c=O)occcc-ccC=O)O[C@H]%27[C@@H][C@H]%31O))O)))))ccO)cc6O))O))))))cc=O)o%12))c%106)))O))O))))))))))))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2OCCCC2OC(=O)c2ccccc2-c2ccc3oc(=O)c4c(ccc5oc(=O)c2c3c54)-c2ccccc21

Scaffold Graph/Node level:
OC1OCC2OCCCC2OC(O)C2CCCCC2C2CCC3OC(O)C4C(CCC5OC(O)C2C3C54)C2CCCCC12

Scaffold Graph level:
CC1CCC2CCCCC2CC(C)C2CCCCC2C2CCC3CC(C)C4C(CCC5CC(C)C2C3C54)C2CCCCC12

---

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: 1.404

---

Chemical structure download