Barbigerone

Details

• Internal ID: d019c18f-5f5c-43fd-bfe4-ea4455ba61c8
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
• IUPAC Name: 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)C
• InChI: InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3
• InChI Key: OBIUGMGQVQMVSK-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₆
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.14163842 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 4.00

Synonyms

• 75425-27-3
• 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
• 9BE3F2B4GD
• CHEMBL3311038
• 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-
• 4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-
• IONCHOCARPUSONE
• UNII-9BE3F2B4GD
• SCHEMBL5094581
• DTXSID30226352
• BDBM50505210
• LMPK12050076
• AKOS040745595
• Q4859690
• 8,8-DIMETHYL-3-(2,4,5-TRIMETHOXYPHENYL)-4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE
• NCGC00386021-01!8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
• J6L

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	97.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.60%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.31%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.59%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.74%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.44%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	86.12%	94.75%
CHEMBL4208	P20618	Proteasome component C5	82.06%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.95%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	81.57%	90.20%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.40%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.13%	95.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.63%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.40%	99.23%

Plants that contains it

• Millettia ferruginea
• Millettia pachycarpa
• Millettia usaramensis
• Sarcolobus globosus
• Tephrosia nana

Cross-Links

• PubChem: 156793
• LOTUS: LTS0071177
• wikiData: Q4859690