(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

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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

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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

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There are no found synonyms.

2D Structure

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2D Structure of (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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Pachysandra terminalis

Cross-Links

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PubChem 162990669
LOTUS LTS0102201
wikiData Q105255320