Summary

IMPPAT Phytochemical identifier: IMPHY013946

Phytochemical name: Jusmicranthin ethyl ether

Synonymous chemical names:
jusmicranthin ethyl ether

External chemical identifiers:
CID:398934, ChEMBL:CHEMBL1980830

---

Chemical structure information

SMILES:
CCOC1OC(=O)c2c1c(c1ccc3c(c1)OCO3)c1c(c2)ccc2c1OCO2

InChI:
InChI=1S/C22H16O7/c1-2-24-22-19-13(21(23)29-22)7-11-4-6-15-20(28-10-26-15)18(11)17(19)12-3-5-14-16(8-12)27-9-25-14/h3-8,22H,2,9-10H2,1H3

InChIKey:
JJXCEOLNFSCNNE-UHFFFAOYSA-N

DeepSMILES:
CCOCOC=O)cc5ccccccc6)OCO5))))))))ccc6)cccc6OCO5

Functional groups:
COC1ccC(=O)O1, c1cOCO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3

Scaffold Graph/Node level:
OC1OCC2C1CC1CCC3OCOC3C1C2C1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC2C1CC1CCC3CCCC3C1C2C1CCC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.029

---

Chemical structure download