Bisosthenon B

Details

• Internal ID: 74896b14-b1d0-41aa-aa52-e8fab12359db
• Taxonomy: Lignans, neolignans and related compounds > Cyclobutane lignans
• IUPAC Name: 8-[2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
• SMILES (Canonical): CC(=O)C1C(C(C1C(=O)C)C2=C(C=CC3=C2OC(=O)C=C3)OC)C4=C(C=CC5=C4OC(=O)C=C5)OC
• SMILES (Isomeric): CC(=O)C1C(C(C1C(=O)C)C2=C(C=CC3=C2OC(=O)C=C3)OC)C4=C(C=CC5=C4OC(=O)C=C5)OC
• InChI: InChI=1S/C28H24O8/c1-13(29)21-22(14(2)30)26(24-18(34-4)10-6-16-8-12-20(32)36-28(16)24)25(21)23-17(33-3)9-5-15-7-11-19(31)35-27(15)23/h5-12,21-22,25-26H,1-4H3
• InChI Key: WZTQDHIHDRTWFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₈
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.14711772 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.80

Synonyms

There are no found synonyms.

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.74%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.30%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.38%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.80%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.48%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.45%	94.45%

Plants that contains it

• Citrus × aurantium

Cross-Links

• PubChem: 14409176
• LOTUS: LTS0261353
• wikiData: Q105323494