[17-(6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] octadec-9-enoate
| Internal ID | a130dc74-177a-4ba9-b55f-5cc84eda5f66 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
| IUPAC Name | [17-(6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] octadec-9-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H78O9/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(55)58-38-32-47(7)39-28-27-35-36(31-37(52)44(56)46(35,5)6)49(39,9)41(54)33-48(47,8)43(38)50(10,57)40(53)29-30-45(3,4)59-34(2)51/h18-19,27,29-30,36-39,43,52,57H,11-17,20-26,28,31-33H2,1-10H3 |
| InChI Key | OBAIMZMTBKKNFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H78O9 |
| Molecular Weight | 823.10 g/mol |
| Exact Mass | 822.56458406 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 10.10 |
| There are no found synonyms. |
![2D Structure of [17-(6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] octadec-9-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ae588c00-8585-11ee-a4a5-9f1dbce83256.jpg "2D Structure of [17-(6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] octadec-9-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 | 98.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.64% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.85% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.09% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.14% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.82% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.88% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.35% | 90.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.29% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.59% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.29% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.10% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.71% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.13% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.02% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.65% | 91.19% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.78% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.49% | 89.34% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.04% | 95.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.98% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.85% | 91.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.37% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.04% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.95% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.95% | 95.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.61% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.59% | 82.38% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.34% | 96.25% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.04% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.03% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.01% | 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.
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| There are no matching plants. |
| PubChem | 163066086 |
| LOTUS | LTS0162308 |
| wikiData | Q104193202 |