(3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-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 | 8d1d6478-f786-4bdb-998b-d9dfd3a6eb29 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-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(=C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C |
| InChI | InChI=1S/C46H78O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-34(47)32-40(48)49-39-26-28-44(7)37(42(39,4)5)25-29-46(9)38(44)23-22-36-41-35(33(2)3)24-27-43(41,6)30-31-45(36,46)8/h35-39,41H,2,10-32H2,1,3-9H3 |
| InChI Key | VPWZLTDWKYNSIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H78O3 |
| Molecular Weight | 679.10 g/mol |
| Exact Mass | 678.59509635 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 16.50 |
| There are no found synonyms. |
![2D Structure of (3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-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/2023/11/0bf81910-8567-11ee-bb84-bd04fa429ab8.jpg "2D Structure of (3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-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 | 97.25% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.22% | 89.76% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.53% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.43% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.27% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.07% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.11% | 99.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.80% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.73% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.12% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.60% | 97.29% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.46% | 96.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.46% | 92.86% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 91.12% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.80% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.71% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.86% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.47% | 91.19% |
| 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% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.73% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.85% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.80% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.57% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.93% | 96.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.21% | 90.24% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.68% | 95.36% |
| CHEMBL5028 | O14672 | ADAM10 | 80.60% | 97.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.43% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.40% | 93.03% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.33% | 96.33% |
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 | 77534956 |
| LOTUS | LTS0053456 |
| wikiData | Q105291072 |