[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
| Internal ID | d9bbc239-9f2a-47c3-98c5-49aa0441925f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-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=C(C)C(=O)NC1CCC2(C(C1OC(=O)C)CCC3C2CCC4(C3CCC4C(C)NC)C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)N[C@H]1CC[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)NC)C)C |
| InChI | InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33)/b17-8+/t18-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1 |
| InChI Key | JGVUURLOQKRQKQ-ZLTQYVKSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48N2O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.36649340 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 6.00 |
| BDBM50272555 |
![2D Structure of [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/1c5bbfa0-26bd-11ee-95db-0fbad17eb006.jpg "2D Structure of [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase |
8100 nM |
IC50 |
PMID: 18681480
|
| CHEMBL1914 | P06276 | Butyrylcholinesterase |
400 nM |
IC50 |
PMID: 18681480
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.92% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.88% | 95.58% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.23% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.21% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.40% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.00% | 91.19% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.82% | 95.36% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.20% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.38% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.35% | 95.89% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.47% | 89.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.00% | 89.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.94% | 91.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.58% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.51% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.35% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.23% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.14% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.89% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 83.39% | 81.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.20% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.08% | 96.61% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.33% | 82.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.13% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.06% | 96.43% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.03% | 98.57% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.91% | 97.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.70% | 91.07% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.61% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.39% | 91.24% |
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.
| Alpinia galanga |
| Ampelopsis japonica |
| Cneorum pulverulentum |
| Sarcococca hookeriana |
| PubChem | 25033601 |
| NPASS | NPC66862 |
| ChEMBL | CHEMBL504924 |
| LOTUS | LTS0066531 |
| wikiData | Q105127739 |