Summary

IMPPAT Phytochemical identifier: IMPHY000036

Phytochemical name: Polygalaxanthone III

Synonymous chemical names:
polygalaxanthone iiis

External chemical identifiers:
CID:11169063, ZINC:ZINC000085531601, FDASRS:SY43GUR3DE, MolPort-028-600-142

---

Chemical structure information

SMILES:
COc1cc2c(cc1O)oc1c(c2=O)c(O)c(c(c1)O)[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20+,21-,22+,23+,24-,25-/m1/s1

InChIKey:
LLJUCXMVRPAONX-AYATVRNWSA-N

DeepSMILES:
COcccccc6O)))occc6=O))cO)ccc6)O))[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)CO))))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, COC, CO[C@@H](C)OC, c=O, cO, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccc(C3CCCC(COC4CCCO4)O3)cc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCC(C3CCCC(COC4CCCO4)O3)CC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC(C3CCCC(CCC4CCCC4)C3)CC21

---

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: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 2.273

---

Chemical structure download