Home/Chemicals/41653-81-0

Chemical substance record

Irilone

41653-81-0C₁₆H₁₀O₆298.25 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values

CAS number	41653-81-0	ChEBI ↗
Molecular formula	C₁₆H₁₀O₆	ChEBI ↗
Molar mass	298.25 g/mol	ChEBI ↗
Monoisotopic mass	298.04774 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:5970	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	298.25 g/mol	PubChem ↗
Exact mass	298.04773803 Da	PubChem ↗
Computed XLogP	2.8	PubChem ↗
Topological polar surface area (Å²)	85.2	PubChem ↗
H-bond donors	2	PubChem ↗
H-bond acceptors	6	PubChem ↗
Rotatable bonds	1	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

irilone

IUPAC name

9-hydroxy-7-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one

InChIKey

NUGRQNBDTZWXTP-UHFFFAOYSA-N

SMILES

O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3

InChI

InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2

Names & synonyms

9-hydroxy-7-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

organic heterotricyclic compoundChEBI parent class · 26979 ↗oxacycleChEBI parent class · 38104 ↗hydroxyisoflavoneChEBI parent class · 38755 ↗

ketone organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

metaboliteantineoplastic agentimmunomodulator

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00335289 mol

Uses 298.25 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 16 atoms

64.43%

O

Oxygen · 6 atoms

32.19%

H

Hydrogen · 10 atoms

3.38%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Cancer chemopreventive in vitro activities of isoflavones isolated from Iris germanica. ↗Planta medica · 2003 Jan · PMID 12567273

Immunomodulatory activity of isoflavones isolated from Iris germanica (Iridaceae) on T-lymphocytes and cytokines. ↗Phytotherapy research : PTR · 2009 Mar · PMID 19003948

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:5970

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 5281779 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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