Summary

IMPPAT Phytochemical identifier: IMPHY005429

Phytochemical name: Gmelinol

Synonymous chemical names:
gmelinol

External chemical identifiers:
CID:235321, ChEMBL:CHEMBL151210, MolPort-001-741-608

---

Chemical structure information

SMILES:
COc1cc(ccc1OC)C1OCC2(C1COC2c1ccc(c(c1)OC)OC)O

InChI:
InChI=1S/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3

InChIKey:
MEIWPHMJWJAVIY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))COCCC5COC5cccccc6)OC)))OC))))))))))O

Functional groups:
CO, COC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.34

---

Chemical structure download