Summary

IMPPAT Phytochemical identifier: IMPHY003336

Phytochemical name: Querglanin

Synonymous chemical names:
querglanin

External chemical identifiers:
CID:188923, ZINC:ZINC000031516777

---

Chemical structure information

SMILES:
O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1O)Oc1cc(C)c(cc1C(C)C)O

InChI:
InChI=1S/C23H28O11/c1-9(2)12-7-13(24)10(3)4-16(12)33-23-21(30)20(29)19(28)17(34-23)8-32-22(31)11-5-14(25)18(27)15(26)6-11/h4-7,9,17,19-21,23-30H,8H2,1-3H3/t17-,19-,20+,21-,23-/m1/s1

InChIKey:
HIQCPXXJKQKGEJ-OXUVVOBNSA-N

DeepSMILES:
O[C@H][C@H]O)[C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H]6O))OcccC)ccc6CC)C))))O

Functional groups:
CO, cC(=O)OC, cO, cO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 1.479

---

Chemical structure download