Basic information
- CAS
486-63-5- Standard SMILES
COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1- InChIKey
LNIQZRIHAMVRJA-UHFFFAOYSA-N- Molecular formula
- C16H12O4
- Average molar mass
- 268.26 g/mol
- Monoisotopic mass
- 268.07355886
Overview
Isoformononetin is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a member of 7-methoxyisoflavones and a hydroxyisoflavone. It is functionally related to a daidzein.
Names & identifiers
- Preferred name
- Isoformononetin
- IUPAC
- 3-(4-hydroxyphenyl)-7-methoxychromen-4-one
- English name
- 7-methoxy-4’-hydroxyisoflavone
- Molecular formula
- C16H12O4
- Molecular weight
- 268.26
Names & synonyms
isoformononetin486-63-54'-HYDROXY-7-METHOXYISOFLAVONE3-(4-hydroxyphenyl)-7-methoxychromen-4-oneCHEBI:29608DTXSID40274405RefChem:923699DTXCID702258843-(4-Hydroxyphenyl)-7-methoxy-4H-chromen-4-oneISOFORMONENTINMFCD001008383-(4-Hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
Show more names
Isoformononetin-RM4'-Hydroxy 7-methoxyisoflavone7-Methoxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 3-(4-hydroxyphenyl)-7-methoxy-7-methoxy-4'-hydroxyisoflavone3-(4-hydroxyphenyl)-7-methoxy-chromen-4-one7-O-methyldaidzein4''-HYDROXY-7-METHOXYISOFLAVONEisoformononeteinYVP7LEB6UZIsoformononetin (Standard)
Database identifiers
- CAS
486-63-5- PubChem CID
- 3764
- DTXSID
DTXSID40274405- ChEMBL
CHEMBL453280- ChEBI
CHEBI:29608
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 395
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point218 - 220 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 218 · 218-220 °C(Solv: ethanol (64-17-5))
- Boiling point
- 477.7 · 477.7±45.0 °C(Predicted)
- Density
- 1.329 · 1.329±0.06 g/cm3(Predicted)
- pka
- 9.65 · 9.65±0.30(Predicted)
- form
- Solid
- color
- White to off-white
- Major Application
- food and beverages
- InChI
- 1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Usesfood and beverages
Suppliers40 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
Aladdin Scientific[email protected]
湖北丹鼎医药科技有限公司18917019315（微信同号） 17701422019 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
Related reactions
5 records
Compound notes
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