Isoferreirin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	ec8e8b01-ad7b-4ccb-896d-6e10f34bbef7
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 2-O-methylated isoflavonoids
IUPAC Name	5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical)	COC1=C(C=CC(=C1)O)C2COC3=CC(=CC(=C3C2=O)O)O
SMILES (Isomeric)	COC1=C(C=CC(=C1)O)C2COC3=CC(=CC(=C3C2=O)O)O
InChI	InChI=1S/C16H14O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3
InChI Key	VODZWHSRITUHNI-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₆H₁₄O₆
Molecular Weight	302.28 g/mol
Exact Mass	302.07903816 g/mol
Topological Polar Surface Area (TPSA)	96.20 Å²
XlogP	2.50

Synonyms

Top

76656-75-2

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-

DTXSID30997979

CHEBI:174882

LMPK12050503

5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one

4',5,7-Trihydroxy-2'-methoxyisoflavanone

5,7-Dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.03%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.96%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.76%	89.00%
CHEMBL2535	P11166	Glucose transporter	90.54%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.61%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.62%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.23%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.08%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.93%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.75%	99.15%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.54%	94.80%
CHEMBL4208	P20618	Proteasome component C5	84.30%	90.00%
CHEMBL3194	P02766	Transthyretin	83.91%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.00%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.95%	91.19%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.85%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.19%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.43%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.22%	95.89%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.