Summary

IMPPAT Phytochemical identifier: IMPHY013454

Phytochemical name: Gossypetin 3-glucoside

Synonymous chemical names:
gossypetin 3-glucoside

External chemical identifiers:
CID:44259979

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O13/c22-5-11-14(28)16(30)17(31)21(32-11)34-20-15(29)12-9(25)4-10(26)13(27)19(12)33-18(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,16-17,21-28,30-31H,5H2/t11-,14-,16?,17?,21+/m1/s1

InChIKey:
TYEYAUURGXCDJR-BOWCBMMSSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O))O)))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O

Functional groups:
CO, c=O, cO, 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: 2.236

---

Chemical structure download