15-[1-(dimethylamino)ethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine

Details

• Internal ID: cc53be6a-042a-40ca-95e9-a71b3f82b2ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 15-[1-(dimethylamino)ethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
• SMILES (Canonical): CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C)N(C)C
• SMILES (Isomeric): CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)N(C)C)C)C)N(C)C
• InChI: InChI=1S/C28H50N2/c1-19(29(6)7)20-12-14-26(5)22-11-10-21-24(2,3)23(30(8)9)13-15-27(21)18-28(22,27)17-16-25(20,26)4/h19-23H,10-18H2,1-9H3
• InChI Key: RJNWIZNQHVCLDL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₀N₂
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.397399603 g/mol
• Topological Polar Surface Area (TPSA): 6.50 Ų
• XlogP: 7.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.67%	97.25%
CHEMBL3837	P07711	Cathepsin L	93.29%	96.61%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.76%	90.24%
CHEMBL1914	P06276	Butyrylcholinesterase	92.31%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.87%	96.09%
CHEMBL204	P00734	Thrombin	91.81%	96.01%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.91%	97.47%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.84%	83.57%
CHEMBL233	P35372	Mu opioid receptor	89.35%	97.93%
CHEMBL284	P27487	Dipeptidyl peptidase IV	86.07%	95.69%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.97%	92.86%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.62%	98.75%
CHEMBL2996	Q05655	Protein kinase C delta	85.51%	97.79%
CHEMBL4302	P08183	P-glycoprotein 1	85.20%	92.98%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.43%	94.78%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.24%	93.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.96%	99.18%
CHEMBL2581	P07339	Cathepsin D	83.92%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.18%	97.09%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.86%	95.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.44%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	82.04%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	81.96%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.47%	91.11%
CHEMBL268	P43235	Cathepsin K	81.38%	96.85%
CHEMBL237	P41145	Kappa opioid receptor	81.22%	98.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%
CHEMBL236	P41143	Delta opioid receptor	80.90%	99.35%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.78%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.42%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.18%	91.03%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 15923770
• LOTUS: LTS0206005
• wikiData: Q105237635