(3S,5S,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one

Details

• Internal ID: 25735f43-340a-4dac-b926-fe3ef40729bf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: (3S,5S,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CCC4C3(CCC5(C4)C6=CC=CC=C6C(=O)N5C)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@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C
• InChI: InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26+,29-,30+,31-/m0/s1
• InChI Key: SLGWGPQWJRVPAD-GVTZYFGLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆N₂O
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.361014095 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 7.10

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	98.67%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.56%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.49%	95.56%
CHEMBL204	P00734	Thrombin	94.02%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.72%	97.25%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	90.01%	85.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.98%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.25%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	86.15%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.29%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.64%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.65%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.81%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.19%	98.46%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.01%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.99%	90.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.75%	92.12%
CHEMBL226	P30542	Adenosine A1 receptor	81.73%	95.93%
CHEMBL3524	P56524	Histone deacetylase 4	81.34%	92.97%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.25%	100.00%
CHEMBL202	P00374	Dihydrofolate reductase	80.99%	89.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.91%	90.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.38%	93.04%

Plants that contains it

• Pachysandra terminalis

Cross-Links

• PubChem: 162990669
• LOTUS: LTS0102201
• wikiData: Q105255320