[(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | f7929ba7-7e22-4c3e-b20a-64b7362f940a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)CCOC(=O)C=CC5=CC(=C(C=C5)O)OC |
| SMILES (Isomeric) | C[C@H](CC[C@@H](CCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC)C(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCCC5)C)C |
| InChI | InChI=1S/C39H60O4/c1-26(2)29(21-24-43-37(41)19-12-28-11-18-35(40)36(25-28)42-6)13-10-27(3)32-16-17-33-31-15-14-30-9-7-8-22-38(30,4)34(31)20-23-39(32,33)5/h11-12,18-19,25-27,29-34,40H,7-10,13-17,20-24H2,1-6H3/b19-12+/t27-,29+,30?,31+,32-,33+,34+,38+,39-/m1/s1 |
| InChI Key | WQMQQFJZOVBYNR-ZWRMRXLQSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C39H60O4 |
| Molecular Weight | 592.90 g/mol |
| Exact Mass | 592.44916039 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 12.70 |
| There are no found synonyms. |
![2D Structure of [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/cc71c280-85f5-11ee-a378-3be818fd404b.jpg "2D Structure of [(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 97.10% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.36% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.96% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.26% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.94% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.49% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.03% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.54% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.73% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.71% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.50% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.80% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.77% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.70% | 92.88% |
| CHEMBL3194 | P02766 | Transthyretin | 82.66% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.41% | 99.35% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.70% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.53% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.48% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.38% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.98% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.34% | 97.50% |
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.
| Oryza sativa |
| PubChem | 129834520 |
| LOTUS | LTS0097197 |
| wikiData | Q105310866 |