Summary

IMPPAT Phytochemical identifier: IMPHY009477

Phytochemical name: Propinqualin

Synonymous chemical names:
propinqualin, propinqualin [(-)epiafzelechin-3-o-beta-d-alloside]

External chemical identifiers:
CID:127040

---

Chemical structure information

SMILES:
OCC1OC(OC2Cc3c(O)cc(cc3OC2c2ccc(cc2)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-6,15-28H,7-8H2

InChIKey:
XWMNERHJDTUVJN-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCccO)cccc6OC%10cccccc6))O)))))))))O))))))))CCC6O))O))O

Functional groups:
CO, COC(C)OC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Oc3ccccc3CC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1

---

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: Flavan-3-ols

NP-Likeness score: 2.326

---

Chemical structure download