Fumaramine

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	b64d54cb-0b37-4741-abbb-43fa9d6ae727
Taxonomy	Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name	(6E)-6-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one
SMILES (Canonical)	CN(C)CCC1=CC2=C(C=C1C=C3C4=C(C5=C(C=C4)OCO5)C(=O)N3)OCO2
SMILES (Isomeric)	CN(C)CCC1=CC2=C(C=C1/C=C/3\C4=C(C5=C(C=C4)OCO5)C(=O)N3)OCO2
InChI	InChI=1S/C21H20N2O5/c1-23(2)6-5-12-8-17-18(27-10-26-17)9-13(12)7-15-14-3-4-16-20(28-11-25-16)19(14)21(24)22-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,22,24)/b15-7+
InChI Key	ZURFNKDWDFKHSG-VIZOYTHASA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₀N₂O₅
Molecular Weight	380.40 g/mol
Exact Mass	380.13722174 g/mol
Topological Polar Surface Area (TPSA)	69.30 Å²
XlogP	2.80

Synonyms

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30341-99-2

(6E)-6-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one

8H-1,3-Dioxolo(4,5-e)isoindol-8-one, 6-((6-(2-(dimethylamino)ethyl)-1,3-benzodioxol-5-yl)methylene)-6,7-dihydro-

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.94%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	97.85%	85.30%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.23%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.91%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.75%	95.56%
CHEMBL240	Q12809	HERG	95.14%	89.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.43%	93.40%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	94.05%	80.96%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.30%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.45%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.10%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.52%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.22%	94.80%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.11%	85.11%
CHEMBL226	P30542	Adenosine A1 receptor	86.67%	95.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.89%	90.08%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.88%	97.28%
CHEMBL4208	P20618	Proteasome component C5	84.80%	90.00%
CHEMBL4237	O75582	Ribosomal protein S6 kinase alpha 5	83.25%	91.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.94%	96.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.45%	100.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.02%	90.71%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.11%	81.29%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.95%	88.56%
CHEMBL228	P31645	Serotonin transporter	80.44%	95.51%
CHEMBL255	P29275	Adenosine A2b receptor	80.30%	98.59%
CHEMBL1937	Q92769	Histone deacetylase 2	80.08%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.02%	94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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