(1-Acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-oxohexadecanoate
| Internal ID | be77793f-197d-4d1c-89a6-b66738c885c8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-oxohexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=O)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=O)C)C |
| InChI | InChI=1S/C45H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-33(47)31-39(48)49-38-25-27-43(6)36(41(38,3)4)24-28-45(8)37(43)22-21-35-40-34(32(2)46)23-26-42(40,5)29-30-44(35,45)7/h34-38,40H,9-31H2,1-8H3 |
| InChI Key | VLLIRBTWMGPOAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H76O4 |
| Molecular Weight | 681.10 g/mol |
| Exact Mass | 680.57436090 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 14.50 |
| There are no found synonyms. |
![2D Structure of (1-Acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-oxohexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/65acd170-8476-11ee-84d3-794d79d236e1.jpg "2D Structure of (1-Acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3-oxohexadecanoate")
| 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 | 97.34% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.38% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.37% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.13% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.11% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.57% | 96.38% |
| CHEMBL240 | Q12809 | HERG | 92.39% | 89.76% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.95% | 97.29% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.82% | 82.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.94% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.65% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 90.49% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.25% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.99% | 92.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.77% | 97.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.82% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.45% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.36% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.03% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.73% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.05% | 95.17% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 84.01% | 91.83% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.23% | 91.24% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.96% | 92.98% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.90% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.84% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.32% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.14% | 90.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.96% | 90.24% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.78% | 95.36% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.41% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 80.27% | 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.
| Solidago canadensis |
| PubChem | 72968865 |
| LOTUS | LTS0237793 |
| wikiData | Q105288485 |