Summary

IMPPAT Phytochemical identifier: IMPHY007788

Phytochemical name: Myricetin 3-alpha-L-arabinofuranoside

Synonymous chemical names:
betmidin

External chemical identifiers:
CID:14524431, ChEMBL:CHEMBL497046, ChEBI:168235, ZINC:ZINC000031158085, MolPort-001-741-030

---

Chemical structure information

SMILES:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2/t12-,15-,17+,20-/m0/s1

InChIKey:
OXJKSVCEIOYZQL-IEGSVRCHSA-N

DeepSMILES:
OC[C@@H]O[C@H][C@@H][C@H]5O))O))Occoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC1

---

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: 2.239

---

Chemical structure download