N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-ursolamide

Details

• Internal ID: e565bb16-703a-45fa-97ac-91293996127f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)NCCCN6CCN(CC6)CCCN
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)NCCCN6CCN(CC6)CCCN
• InChI: InChI=1S/C40H70N4O2/c1-28-12-17-40(35(46)42-21-9-23-44-26-24-43(25-27-44)22-8-20-41)19-18-38(6)30(34(40)29(28)2)10-11-32-37(5)15-14-33(45)36(3,4)31(37)13-16-39(32,38)7/h10,28-29,31-34,45H,8-9,11-27,41H2,1-7H3,(H,42,46)/t28-,29+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1
• InChI Key: QMUZXPQETORSJB-NUMWABAPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₀N₄O₂
• Molecular Weight: 639.00 g/mol
• Exact Mass: 638.54987749 g/mol
• Topological Polar Surface Area (TPSA): 81.80 Ų
• XlogP: 6.70

Synonyms

• BDBM50225913
• N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-ursolamide

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	99.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.01%	98.95%
CHEMBL5646	Q6L5J4	FML2_HUMAN	93.11%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.10%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.03%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.96%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.91%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.30%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	86.99%	100.00%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	86.34%	91.83%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.27%	91.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.17%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.09%	95.89%
CHEMBL3837	P07711	Cathepsin L	85.81%	96.61%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.99%	85.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.85%	96.90%
CHEMBL234	P35462	Dopamine D3 receptor	84.78%	90.48%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.51%	94.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.45%	98.33%
CHEMBL5028	O14672	ADAM10	84.31%	97.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.68%	96.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.45%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.92%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.40%	95.89%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	81.10%	88.33%
CHEMBL226	P30542	Adenosine A1 receptor	80.98%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	80.69%	90.17%
CHEMBL2916	O14746	Telomerase reverse transcriptase	80.61%	90.00%

Plants that contains it

• Ilex paraguariensis

Cross-Links

• PubChem: 25111799
• LOTUS: LTS0093039
• wikiData: Q105224169