(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | 3cef4055-fd74-4c3a-a28f-c22541026723 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4(C)C)C)C |
| SMILES (Isomeric) | C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4(C)C)C)C |
| InChI | InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h14,19-24H,8-13,15-18H2,1-7H3/t20-,21-,22+,23-,24-,28+,29+/m0/s1 |
| InChI Key | UKRMXWMCDFUMQY-IFITXOQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/af07fd00-85b3-11ee-951d-67544820f755.jpg "2D Structure of (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one")
| 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 | 96.41% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.97% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.14% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.82% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.22% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.96% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.23% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.22% | 96.38% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.82% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.34% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.21% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.04% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.92% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.02% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.91% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.71% | 93.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.61% | 93.99% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.81% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.78% | 99.23% |
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.
| Arisaema jacquemontii |
| PubChem | 99575085 |
| LOTUS | LTS0144880 |
| wikiData | Q105274847 |