methyl 2-[(1R,5S,6R,9R,10R,13S,14R,16R)-13-[(E)-6-hydroxy-6-methyl-4-oxohept-2-en-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]-2-methylpropanoate
| Internal ID | ca6d86ab-930f-4302-8764-cefff091b84d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | methyl 2-[(1R,5S,6R,9R,10R,13S,14R,16R)-13-[(E)-6-hydroxy-6-methyl-4-oxohept-2-en-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]-2-methylpropanoate |
| SMILES (Canonical) | CC(=CC(=O)CC(C)(C)O)C1CCC2(C1CC3C4C2(CCC(C4(CC(=O)O3)C)C(C)(C)C(=O)OC)C)C |
| SMILES (Isomeric) | C/C(=C\C(=O)CC(C)(C)O)/[C@H]1CC[C@@]2([C@@H]1C[C@@H]3[C@H]4[C@]2(CC[C@H]([C@@]4(CC(=O)O3)C)C(C)(C)C(=O)OC)C)C |
| InChI | InChI=1S/C31H48O6/c1-18(14-19(32)16-27(2,3)35)20-10-12-30(7)21(20)15-22-25-29(6,17-24(33)37-22)23(11-13-31(25,30)8)28(4,5)26(34)36-9/h14,20-23,25,35H,10-13,15-17H2,1-9H3/b18-14+/t20-,21-,22-,23+,25-,29+,30-,31-/m1/s1 |
| InChI Key | ZLNJICWQVARQEL-TZWKFOGYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,5S,6R,9R,10R,13S,14R,16R)-13-[(E)-6-hydroxy-6-methyl-4-oxohept-2-en-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a065b890-86c9-11ee-9cfc-9b782f23eaac.jpg "2D Structure of methyl 2-[(1R,5S,6R,9R,10R,13S,14R,16R)-13-[(E)-6-hydroxy-6-methyl-4-oxohept-2-en-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]-2-methylpropanoate")
| 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 | 99.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.12% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.02% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.94% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.48% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 86.96% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.67% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.56% | 97.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.10% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.17% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.21% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.00% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.44% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.25% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.13% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.66% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.32% | 91.19% |
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.
| Viburnum dilatatum |
| PubChem | 10625709 |
| LOTUS | LTS0200572 |
| wikiData | Q105378995 |