(1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane
| Internal ID | 13cf062e-08d8-498c-b6ae-f87761e7c73c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC3(C2CCC4C35CCC(C4(C)C)O5)C)C)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]3([C@H]2CC[C@H]4[C@@]35CC[C@H](C4(C)C)O5)C)C)C |
| InChI | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-16-28(7)24-13-12-23-26(4,5)25-15-17-30(23,31-25)29(24,8)19-18-27(22,28)6/h10,21-25H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m0/s1 |
| InChI Key | LZHZZTPPPASAGI-YNCIHMFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 9.70 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane](https://plantaedb.com/storage/docs/compounds/2023/11/7df6a4b0-865f-11ee-bf7f-5db4b1534375.jpg "2D Structure of (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane")
| 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 | 97.41% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.20% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.14% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.28% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.63% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.59% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.66% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.93% | 92.62% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.93% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.57% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.99% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.34% | 89.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.98% | 94.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.54% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.41% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.79% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.78% | 91.03% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.40% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.37% | 90.71% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.00% | 94.78% |
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.
| Senecio selloi |
| PubChem | 163005813 |
| LOTUS | LTS0214156 |
| wikiData | Q105159883 |