[1-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
| Internal ID | 61919d79-6241-49b0-8227-63f42125e410 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [1-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OC1CC(C2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C(C)(CCC=C(C)C)O)C)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OC1CC(C2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C(C)(CCC=C(C)C)O)C)O |
| InChI | InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-43(50)52-42-35-41(49)48(9)39(44(42,4)5)31-34-46(7)40(48)29-28-37-38(30-33-45(37,46)6)47(8,51)32-25-26-36(2)3/h26,37-42,49,51H,10-25,27-35H2,1-9H3 |
| InChI Key | BCRQTNOYBAWCDF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C48H86O4 |
| Molecular Weight | 727.20 g/mol |
| Exact Mass | 726.65261122 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 16.60 |
| There are no found synonyms. |
![2D Structure of [1-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a87fcf10-8545-11ee-bc99-95d75d8d888a.jpg "2D Structure of [1-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.31% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.25% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.73% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.61% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.73% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.45% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.30% | 85.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.84% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.30% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.66% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.99% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.26% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.19% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.85% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.86% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.13% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.00% | 93.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.61% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.55% | 94.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.49% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.07% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.49% | 96.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.48% | 92.94% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.35% | 96.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.78% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.59% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.57% | 97.21% |
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.
| Bruguiera gymnorhiza |
| PubChem | 72990370 |
| LOTUS | LTS0223311 |
| wikiData | Q104923606 |