Summary

IMPPAT Phytochemical identifier: IMPHY005312

Phytochemical name: Isoquerglanin

Synonymous chemical names:
isoquerglanin

External chemical identifiers:
CID:188924, ZINC:ZINC000031516781

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(C)c(cc2C(C)C)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O

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

InChIKey:
FXEKONTUQLLWJB-JJYSZZJESA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCOC(Oc2ccccc2)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCOC(OC2CCCCC2)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC(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-Likeness score: 1.701

---

Chemical structure download