piplartine dimer A

Details

• Internal ID: 08e3a21b-5ac8-4d74-877c-a1155a85238b
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1-[3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O
• InChI: InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3
• InChI Key: ACSFIAACPMCYMR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₈N₂O₁₀
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.25264541 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 2.90

Synonyms

• CHEMBL450792
• SCHEMBL23728290
• 80248-71-1
• 1,1'-((1R,2R,3S,4S)-2,4-Bis(3,4,5-trimethoxyphenyl)cyclobutanedicarbonyl)bis(5,6-dihydropyridin-2(1H)-one)
• 1,1'-((1S,2R)-2,4-Bis(3,4,5-trimethoxyphenyl)cyclobutanedicarbonyl)bis(5,6-dihydropyridin-2(1H)-one)
• 1,1'-(2,4-Bis(3,4,5-trimethoxyphenyl)cyclobutanedicarbonyl)bis(5,6-dihydropyridin-2(1H)-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.38%	85.14%
CHEMBL4208	P20618	Proteasome component C5	93.41%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.54%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.89%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL2535	P11166	Glucose transporter	87.34%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.03%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.67%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.68%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.03%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.65%	92.94%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.03%	96.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.39%	94.00%

Plants that contains it

• Piper arborescens
• Piper macropiper
• Piper tuberculatum

Cross-Links

• PubChem: 14782642
• LOTUS: LTS0229333
• wikiData: Q104085080