[(3S,4aS,6aR,6aS,8aR,12aS,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] hexadecanoate
| Internal ID | 0ee2d661-bd00-4c9b-9049-5dbd0dd143ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(3S,4aS,6aR,6aS,8aR,12aS,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CCC4(C3=CCC5(C4CC(CC5)(C)C)C)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@@H]2C1(C)C)C)C)(C)C)C)C |
| InChI | InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-31-44(7)35(42(39,4)5)25-29-45(8)36-24-28-43(6)33-32-41(2,3)34-38(43)46(36,9)30-26-37(44)45/h24,35,37-39H,10-23,25-34H2,1-9H3/t35-,37-,38+,39+,43+,44+,45+,46-/m1/s1 |
| InChI Key | LFGNPWDWHPYHSY-ZYJFYGNLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C46H80O2 |
| Molecular Weight | 665.10 g/mol |
| Exact Mass | 664.61583179 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 17.20 |
| There are no found synonyms. |
![2D Structure of [(3S,4aS,6aR,6aS,8aR,12aS,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/86f2d230-85cf-11ee-882a-b9151c55c5fd.jpg "2D Structure of [(3S,4aS,6aR,6aS,8aR,12aS,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] hexadecanoate")
| 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 | 98.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.07% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.36% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.50% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.41% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.54% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.31% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.00% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.55% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.40% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.08% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.58% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.35% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.51% | 92.86% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.78% | 99.23% |
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.
| There are no matching plants. |
| PubChem | 162889791 |
| LOTUS | LTS0213666 |
| wikiData | Q105151013 |