Terminamine A

Details

• Internal ID: c7af7b75-a37f-4e3b-a96d-f0653264aa45
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (3S)-1-[(3S,5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
• SMILES (Canonical): CC(C)C1CN(C1=O)C2CCC3(C4CCC5(C(C4CCC3C2=O)CC(C5C(C)N(C)C)O)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](C4=O)N5C[C@@H](C5=O)C(C)C)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/h16-25,32H,8-15H2,1-7H3/t17-,18+,19+,20-,21-,22-,23-,24-,25-,28+,29-/m0/s1
• InChI Key: CZSDSCGXOOKZPH-LNOGRUMPSA-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): 60.80 Ų
• XlogP: 5.00

Synonyms

• CHEMBL2087199

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	98.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL1871	P10275	Androgen Receptor	95.52%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.15%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.62%	96.38%
CHEMBL204	P00734	Thrombin	92.74%	96.01%
CHEMBL221	P23219	Cyclooxygenase-1	92.25%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.41%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.38%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.28%	93.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.78%	91.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.78%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	89.81%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.87%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.73%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.20%	100.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.45%	98.77%
CHEMBL238	Q01959	Dopamine transporter	85.48%	95.88%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.47%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.39%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.06%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.85%	90.08%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.21%	94.78%
CHEMBL340	P08684	Cytochrome P450 3A4	83.51%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.21%	97.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.91%	96.03%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.68%	93.03%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.64%	98.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.29%	89.00%

Plants that contains it

• Pachysandra terminalis

Cross-Links

• PubChem: 70693226
• NPASS: NPC470592
• ChEMBL: CHEMBL2087199
• LOTUS: LTS0194188
• wikiData: Q104973113