[(3R,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
Internal ID | 07ddb29b-559c-4835-bd50-689ec7c7cf35 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
IUPAC Name | [(3R,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C)N(C)C(=O)C5=CC=CC=C5)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@H]([C@@H]4OC(=O)C)N(C)C(=O)C5=CC=CC=C5)C)C)N(C)C |
InChI | InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21-,24-,25+,26-,27-,28-,29+,30+,32+,33+/m0/s1 |
InChI Key | ZQUSGHWWSCAMAR-UWWQJTBQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H50N2O3 |
Molecular Weight | 522.80 g/mol |
Exact Mass | 522.38214346 g/mol |
Topological Polar Surface Area (TPSA) | 49.80 Ų |
XlogP | 7.20 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.17% | 94.62% |
CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.39% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.27% | 95.56% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.03% | 94.08% |
CHEMBL5028 | O14672 | ADAM10 | 88.93% | 97.50% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.71% | 91.11% |
CHEMBL2535 | P11166 | Glucose transporter | 86.33% | 98.75% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.87% | 94.23% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.65% | 93.00% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.66% | 94.97% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.57% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.01% | 99.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.67% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.59% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.79% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.57% | 97.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.19% | 82.69% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.06% | 90.00% |
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.
Cordyline australis |
Cordyline rubra |
Cordyline stricta |
Pachysandra terminalis |
PubChem | 12313881 |
LOTUS | LTS0131647 |
wikiData | Q105177256 |