Terminamine E

Details

• Internal ID: 4c878c0f-1b16-4d87-8b67-7b4e72ca10ff
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
• IUPAC Name: 1-[(3R,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-propan-2-ylideneazetidin-2-one
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)N5CC(=C(C)C)C5=O)C)C)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H]([C@@H]4O)N5CC(=C(C)C)C5=O)C)C)N(C)C
• InChI: InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h18-19,21-26,32H,8-16H2,1-7H3/t18-,19-,21+,22-,23-,24-,25+,26+,28+,29+/m0/s1
• InChI Key: ZHEKCAHHEJODEA-WXWFEBHUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈N₂O₂
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.37157878 g/mol
• Topological Polar Surface Area (TPSA): 43.80 Ų
• XlogP: 6.00

Synonyms

• 1-((3R,4R,5R,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)-3-propan-2-ylideneazetidin-2-one
• 1-[(3R,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-propan-2-ylideneazetidin-2-one
• RefChem:187989
• 1389397-34-5
• CHEMBL2087203

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	98.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.51%	98.95%
CHEMBL204	P00734	Thrombin	96.01%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.62%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.37%	96.77%
CHEMBL1871	P10275	Androgen Receptor	92.19%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	91.69%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.95%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.36%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.82%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.77%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.71%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.66%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.25%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.92%	89.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.87%	95.69%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.51%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.43%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.32%	85.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.81%	93.04%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.79%	91.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.49%	90.08%
CHEMBL340	P08684	Cytochrome P450 3A4	81.48%	91.19%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.16%	80.96%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	80.97%	88.81%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.93%	93.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.67%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	80.03%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.01%	91.11%

Plants that contains it

• Pachysandra terminalis

Cross-Links

• PubChem: 70682697
• NPASS: NPC470596
• ChEMBL: CHEMBL2087203
• LOTUS: LTS0116680
• wikiData: Q105375672