Summary

IMPPAT Phytochemical identifier: IMPHY001465

Phytochemical name: Isolariciresinol

Synonymous chemical names:
(+)-isolariciresinol, isolariciresinol

External chemical identifiers:
CID:160521, ChEMBL:CHEMBL399512, ChEBI:69542, ZINC:ZINC000004104829, SureChEMBL:SCHEMBL12427087, MolPort-035-706-058

---

Chemical structure information

SMILES:
OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O

InChI:
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1

InChIKey:
OGFXBIXJCWAUCH-KPHUOKFYSA-N

DeepSMILES:
OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccccc6)OC)))O))))))))O

Functional groups:
CO, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CCCCC32)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

ClassyFire Subclass: 9,9p-dihydroxyaryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.775

---

Chemical structure download