Summary

IMPPAT Phytochemical identifier: IMPHY013319

Phytochemical name: Myrislignan

Synonymous chemical names:
myrislignan [erythro-(1r,2s)-2-(4-allyl-2,6-dimethoxyphenoxyl)-1-(4-hydroxy-3-methoxyphenyl)-propan-1-ol]

External chemical identifiers:
CID:21636106, ChEMBL:CHEMBL4085435, ZINC:ZINC000013311346, MolPort-027-720-892

---

Chemical structure information

SMILES:
C=CCc1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)C

InChI:
InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20-/m0/s1

InChIKey:
ULZFTGWWPHYLGI-RBZFPXEDSA-N

DeepSMILES:
C=CCcccOC))ccc6)OC)))O[C@H][C@@H]cccccc6)OC)))O)))))O))C

Functional groups:
C=CC, CO, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCOc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCOC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.14

---

Chemical structure download