(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | e0ba503a-6757-4a74-8851-fac590926d4c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C |
| InChI | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24-,25-,26-,27-,28+,29-/m1/s1 |
| InChI Key | OSELKOCHBMDKEJ-OWUWMBAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of (3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/76dcaa10-84ee-11ee-9b00-41b6a71cb10e.jpg "2D Structure of (3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.74% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.18% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.05% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.82% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.34% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.93% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.85% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.00% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 85.32% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.24% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.66% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.98% | 82.69% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.81% | 98.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.79% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.26% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.94% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.25% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
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.
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| There are no matching plants. |
| PubChem | 162968290 |
| LOTUS | LTS0098127 |
| wikiData | Q105198824 |