Toxicarolisoflavone

Details

• Internal ID: 979bc025-c7da-4761-b116-f3ca8c7db36e
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
• IUPAC Name: 5-hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-h]chromen-4-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)O)C
• InChI: InChI=1S/C23H22O7/c1-23(2)7-6-12-17(30-23)9-15(24)20-21(25)14(11-29-22(12)20)13-8-18(27-4)19(28-5)10-16(13)26-3/h6-11,24H,1-5H3
• InChI Key: WNIRAQXHOVJVDB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₇
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.13655304 g/mol
• Topological Polar Surface Area (TPSA): 83.40 Ų
• XlogP: 4.20

Synonyms

• Toxicarol isoflavone
• 3044-60-8
• 5-hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-h]chromen-4-one
• HY-N1135
• LMPK12050313
• AKOS040740941
• CS-8192

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	98.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.17%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.06%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.78%	89.00%
CHEMBL2535	P11166	Glucose transporter	89.44%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	88.16%	94.75%
CHEMBL4208	P20618	Proteasome component C5	87.13%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.38%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.80%	97.14%
CHEMBL1255126	O15151	Protein Mdm4	83.57%	90.20%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.31%	91.07%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.09%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.95%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.25%	94.42%

Plants that contains it

• Millettia brandisiana
• Tephrosia polyphylla

Cross-Links

• PubChem: 14057036
• LOTUS: LTS0086709
• wikiData: Q104401971