(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
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 |
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 |
There are no found synonyms. |
![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 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](https://plantaedb.com/storage/docs/compounds/2023/11/3ee76c80-85d4-11ee-8fb0-bffa564b1058.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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% |
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.
To see more specific details click the taxa you are interested in.
Pachysandra terminalis |
PubChem | 162990669 |
LOTUS | LTS0102201 |
wikiData | Q105255320 |