2-Azetidinone, 1-[(3beta,5alpha,20S)-20-(dimethylamino)-4-oxopregnan-3-yl]-3-(1-methylethyl)-, (3R)-

Details

• Internal ID: eb17049c-a826-4e7d-90b4-bf75eec49c39
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-17-[1-(dimethylamino)ethyl]-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)CCC5C(C)N(C)C)C)C
• SMILES (Isomeric): CC(C)C1CN(C1=O)[C@@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC[C@H]3C2=O)CC[C@@H]5C(C)N(C)C)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/h17-25H,8-16H2,1-7H3/t18?,19-,20?,21+,22-,23-,24-,25+,28+,29+/m0/s1
• InChI Key: MHFGHEARXPBTQH-AQAUPSEPSA-N
• Popularity: 0 references 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): 40.60 Ų
• XlogP: 6.10

Synonyms

• MHFGHEARXPBTQH-AQAUPSEPSA-N
• 20-(Dimethylamino)-3-(3-isopropyl-2-oxo-1-azetidinyl)pregnan-4-one #
• 2-Azetidinone, 1-[(3.beta.,5.alpha.,20S)-20-(dimethylamino)-4-oxopregnan-3-yl]-3-(1-methylethyl)-, (3R)-
• 2-Azetidinone, 1-[20.alpha.-(dimethylamino)-4-oxo-5.alpha.-pregnan-3.beta.-yl]-3-isopropyl-, (3R)-

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	97.14%	96.09%
CHEMBL1871	P10275	Androgen Receptor	96.50%	96.43%
CHEMBL2581	P07339	Cathepsin D	95.76%	98.95%
CHEMBL204	P00734	Thrombin	95.17%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.90%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.15%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.94%	90.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.37%	91.03%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	90.04%	94.78%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.72%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.18%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	88.67%	97.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.70%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.66%	97.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.32%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	86.09%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.98%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.71%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.14%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.87%	95.89%
CHEMBL274	P51681	C-C chemokine receptor type 5	84.65%	98.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.34%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.99%	94.75%
CHEMBL1978	P11511	Cytochrome P450 19A1	82.01%	91.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.64%	93.03%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.29%	98.33%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.18%	92.12%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.92%	97.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.65%	95.36%

Plants that contains it

• Pachysandra terminalis

Cross-Links

• PubChem: 91745398
• LOTUS: LTS0132877
• wikiData: Q104397210