Summary

IMPPAT Phytochemical identifier: IMPHY007695

Phytochemical name: Austrobailignan-7

Synonymous chemical names:
austrobailignan-7

External chemical identifiers:
CID:45273558, ChEMBL:CHEMBL558516, ZINC:ZINC000096903612

---

Chemical structure information

SMILES:
COc1ccc(cc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-17-18(9-14)24-10-23-17)25-19(11)13-4-6-16(22-3)15(21)8-13/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20-/m0/s1

InChIKey:
NCDUCYPQLGABJF-UAFHBQARSA-N

DeepSMILES:
COcccccc6O)))[C@@H]O[C@@H][C@H][C@@H]5C))C))cccccc6)OCO5

Functional groups:
COC, c1cOCO1, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC(c3ccc4c(c3)OCO4)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC(C3CCC4OCOC4C3)O2)CC1

Scaffold Graph level:
C1CCC(C2CCC(C3CCC4CCCC4C3)C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans

NP-Likeness score: 1.091

---

Chemical structure download