Terminamine B

Details

• Internal ID: 56ff4b70-3de6-47ee-a2d4-ff5d3a10818d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids
• IUPAC Name: [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-11-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-3-[(3S)-2-oxo-3-propan-2-ylazetidin-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
• InChI: InChI=1S/C33H54N2O7/c1-16(2)21-15-35(31(21)40)24-13-27(42-19(5)37)33(7)22(30(24)39)11-10-20-23-12-25(38)28(17(3)34(8)9)32(23,6)14-26(29(20)33)41-18(4)36/h16-17,20-30,38-39H,10-15H2,1-9H3/t17-,20-,21+,22-,23-,24-,25-,26+,27+,28-,29+,30+,32-,33+/m0/s1
• InChI Key: MGQIWOYWPIXNAR-PCXVBIKUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄N₂O₇
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.39310207 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 3.70

Synonyms

• ((1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-11-acetyloxy-17-((1S)-1-(dimethylamino)ethyl)-4,16-dihydroxy-10,13-dimethyl-3-((3S)-2-oxo-3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-1-yl) acetate
• [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-11-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-3-[(3S)-2-oxo-3-propan-2-ylazetidin-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
• RefChem:187986
• 1389397-31-2
• CHEMBL2087200

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.59%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.24%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.81%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.52%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.02%	96.77%
CHEMBL1871	P10275	Androgen Receptor	91.81%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	91.51%	91.19%
CHEMBL204	P00734	Thrombin	91.42%	96.01%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.71%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.24%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.36%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.11%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.79%	91.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.54%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.30%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.93%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.90%	100.00%
CHEMBL261	P00915	Carbonic anhydrase I	86.74%	96.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.63%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.87%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.46%	96.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.15%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.82%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.62%	94.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.54%	95.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.04%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.79%	94.78%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.78%	97.50%
CHEMBL274	P51681	C-C chemokine receptor type 5	80.41%	98.77%

Plants that contains it

• Pachysandra terminalis

Cross-Links

• PubChem: 70686928
• NPASS: NPC470593
• ChEMBL: CHEMBL2087200
• LOTUS: LTS0042058
• wikiData: Q105163514