Terminamine D

Details

• Internal ID: d3beffe1-e04f-4448-a4c2-7f5092f34c67
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids
• IUPAC Name: 1-[(3R,4R,5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-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(C1C(CC2C1(CCC3C2CCC4C3(CCC(C4O)N5CC(=C(C)C)C5=O)C)C)O)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1[C@H](C[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)O)N(C)C
• InChI: InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h17-18,20-26,32-33H,8-15H2,1-7H3/t17-,18+,20-,21-,22-,23+,24-,25-,26+,28+,29-/m0/s1
• InChI Key: VSNSBSZXWOFUMA-VAYDHFJYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈N₂O₃
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.36649340 g/mol
• Topological Polar Surface Area (TPSA): 64.00 Ų
• XlogP: 4.80

Synonyms

• CHEMBL2087202

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	98.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.98%	98.95%
CHEMBL204	P00734	Thrombin	96.01%	96.01%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.39%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.40%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.98%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	92.33%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	92.28%	95.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.58%	96.38%
CHEMBL238	Q01959	Dopamine transporter	91.10%	95.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.29%	100.00%
CHEMBL1871	P10275	Androgen Receptor	90.19%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.89%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.75%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.63%	85.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.51%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.38%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.12%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.16%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.09%	95.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.93%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.78%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.86%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.47%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.22%	82.69%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.21%	93.40%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.99%	93.04%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.53%	90.08%
CHEMBL202	P00374	Dihydrofolate reductase	81.02%	89.92%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	80.83%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.79%	91.03%

Plants that contains it

• Pachysandra terminalis

Cross-Links

• PubChem: 70697322
• NPASS: NPC470595
• ChEMBL: CHEMBL2087202
• LOTUS: LTS0022974
• wikiData: Q105292391