Isotectorigenin, 7-methyl ether

Details

• Internal ID: 3574a29e-f17d-4680-8acf-e75c837e7c0c
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones
• IUPAC Name: 5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)O
• InChI: InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-18-15(16(12)20)13(19)8-14(22-2)17(18)23-3/h4-9,19H,1-3H3
• InChI Key: WVKDAMAQNQRJFP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 3.30

Synonyms

• RefChem:150021
• 13539-24-7
• 8-Hydroxygenistein-7,8,4'-trimethyl ether
• 5-Hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
• KBio2_003579
• Spectrum_000531
• SpecPlus_000846
• Spectrum2_000217
• Spectrum3_000167
• Spectrum4_001490
• Spectrum5_000199
• BSPBio_001633
• KBioGR_002099
• KBioSS_001011
• SPECTRUM200139
• DivK1c_006942
• SPBio_000233
• CHEMBL1488728
• SCHEMBL12998491
• KBio1_001886
• KBio2_001011
• KBio2_006147
• KBio3_001133
• 5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
• DTXSID601372648
• CCG-39779
• FH65363
• SDCCGMLS-0066437.P001
• 5-Hydroxy-7,8,4'-trimethoxyisoflavone
• NCGC00095471-01
• NCGC00095471-02
• NCGC00179134-01
• SR-05000002587
• SR-05000002587-1
• 5-Hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	97.81%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.86%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.06%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	92.89%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.87%	86.92%
CHEMBL1907	P15144	Aminopeptidase N	90.48%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.81%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.34%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.01%	93.99%
CHEMBL4208	P20618	Proteasome component C5	87.78%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.00%	80.78%
CHEMBL3194	P02766	Transthyretin	82.89%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.50%	96.09%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.05%	95.53%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.95%	93.65%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.94%	95.50%
CHEMBL2535	P11166	Glucose transporter	80.81%	98.75%

Plants that contains it

• Peperomia blanda

Cross-Links

• PubChem: 6708795
• LOTUS: LTS0076765
• wikiData: Q105313574