Summary

IMPPAT Phytochemical identifier: IMPHY013447

Phytochemical name: Azaleatin 3-glucoside

Synonymous chemical names:
azaleatin 3-glucoside

External chemical identifiers:
CID:44259529

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC)cc(c3)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O12/c1-31-12-5-9(24)6-13-15(12)17(28)21(20(32-13)8-2-3-10(25)11(26)4-8)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18?,19?,22+/m1/s1

InChIKey:
HJOBXPHWOUTSLV-VZIAGGLWSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cOC))ccc6)O)))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 2.126

---

Chemical structure download