(1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol
| Internal ID | b6493be5-d69e-450d-a8da-3976ee1031ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC(O1)(C)C(CCC=C(C)CCC(C(C)(CCC=C(C)C)O)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@@](C)([C@H]1CC[C@@](O1)(C)[C@@H](CC/C=C(\C)/CC[C@H]([C@@](C)(CCC=C(C)C)O)O)O)O)C |
| InChI | InChI=1S/C30H54O5/c1-22(2)12-10-19-28(6,33)25(31)17-16-24(5)14-9-15-26(32)30(8)21-18-27(35-30)29(7,34)20-11-13-23(3)4/h12-14,25-27,31-34H,9-11,15-21H2,1-8H3/b24-14+/t25-,26-,27-,28-,29+,30+/m1/s1 |
| InChI Key | XDYXRSBYHORHED-WLDZDALNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H54O5 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3daed020-8732-11ee-9db4-ab6859d60d0b.jpg "2D Structure of (1R,4E,8R,9R)-1-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-5,9,13-trimethyltetradeca-4,12-diene-1,8,9-triol")
| 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 | 98.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.89% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.38% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.17% | 97.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.05% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.55% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.58% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.47% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.21% | 94.73% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 85.75% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.63% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.42% | 95.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.94% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.38% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.84% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.76% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.41% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.24% | 92.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.42% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.35% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.26% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.20% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.11% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.22% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.16% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.51% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.38% | 98.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.32% | 98.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.29% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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.
| Simaba orinocensis |
| PubChem | 162971880 |
| LOTUS | LTS0154395 |
| wikiData | Q105326155 |