[17-(5-Ethyl-6-methylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl] 3,4-dimethoxybenzoate
| Internal ID | cc2818ad-67ab-4ea5-8d0c-341caa249255 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [17-(5-ethyl-6-methylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC(=O)C5=CC(=C(C=C5)OC)OC)C(C)C |
| SMILES (Isomeric) | CCC(C=CC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC(=O)C5=CC(=C(C=C5)OC)OC)C(C)C |
| InChI | InChI=1S/C38H56O5/c1-9-26(24(2)3)11-10-25(4)30-18-21-38(43-35(40)27-12-15-33(41-7)34(22-27)42-8)32-14-13-28-23-29(39)16-19-36(28,5)31(32)17-20-37(30,38)6/h10-13,15,22,24-26,29-32,39H,9,14,16-21,23H2,1-8H3 |
| InChI Key | RYVUPWPGCIDDST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H56O5 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.41277488 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of [17-(5-Ethyl-6-methylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3d9def90-8626-11ee-880f-57d7f1d4b2ec.jpg "2D Structure of [17-(5-Ethyl-6-methylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-yl] 3,4-dimethoxybenzoate")
| 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 | 99.37% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.64% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.44% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.25% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.93% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.89% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.85% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.33% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.41% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.22% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.96% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.57% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.31% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.68% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.14% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.77% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.49% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.40% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.38% | 92.94% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.25% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.08% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.82% | 97.14% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.43% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.96% | 92.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.42% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.83% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
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.
| Phyla nodiflora |
| PubChem | 162848653 |
| LOTUS | LTS0082021 |
| wikiData | Q105248169 |