(2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol
| Internal ID | a756c7ff-a6c3-47dd-bbcb-3b3e7721f604 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids |
| IUPAC Name | (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol |
| SMILES (Canonical) | CC(C)CCCC(C)CCCC(C)CCCC1(C(CCC(O1)C(C)(CCCC(C)CCCC(C)CCCC(C)C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)C2CCC(O2)C(C)(CCCC(C)CCCC(C)CCCC(C)C)O)O)C |
| SMILES (Isomeric) | C[C@@H](CCC[C@@H](C)CCC[C@]1([C@@H](CC[C@H](O1)[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2CC[C@@H](O2)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O)C)CCCC(C)C |
| InChI | InChI=1S/C80H158O5/c1-61(2)33-21-37-65(9)41-25-45-69(13)49-29-57-77(17,82)74-55-56-75(83-74)79(19,59-31-51-71(15)47-27-43-67(11)39-23-35-63(5)6)85-80(20,60-32-52-72(16)48-28-44-68(12)40-24-36-64(7)8)76-54-53-73(81)78(18,84-76)58-30-50-70(14)46-26-42-66(10)38-22-34-62(3)4/h61-76,81-82H,21-60H2,1-20H3/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-/m1/s1 |
| InChI Key | YDIKFVRVEKXATB-WQEGBCHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C80H158O5 |
| Molecular Weight | 1200.10 g/mol |
| Exact Mass | 1199.21092814 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 30.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/47730e00-85a8-11ee-8116-c35dfb0a3b8e.jpg "2D Structure of (2S,3R,6S)-6-[(2R,6R,10R)-2-[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol")
| 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 | 98.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.47% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.46% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.80% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.77% | 98.10% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.98% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.27% | 95.34% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.31% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.16% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.07% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.08% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.71% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.33% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.02% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.09% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.49% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.31% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.17% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.71% | 90.08% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.67% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.35% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.16% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.98% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.65% | 92.97% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.33% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.09% | 95.93% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.01% | 97.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.85% | 96.77% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.35% | 95.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.20% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162832727 |
| LOTUS | LTS0062303 |
| wikiData | Q105346766 |