methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate
| Internal ID | 4099faed-2ea1-413b-a0c2-0b385ed66efe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate |
| SMILES (Canonical) | CC(=CC(=O)C=C(C)C1CCC2(C1CC3C4C2(CCC(C4(CC(=O)O3)C)C(C)(C)C(=O)OC)C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)/C=C(/C)\[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)C |
| InChI | InChI=1S/C31H46O5/c1-18(2)14-20(32)15-19(3)21-10-12-30(7)22(21)16-23-26-29(6,17-25(33)36-23)24(11-13-31(26,30)8)28(4,5)27(34)35-9/h14-15,21-24,26H,10-13,16-17H2,1-9H3/b19-15-/t21-,22-,23-,24+,26-,29+,30-,31-/m1/s1 |
| InChI Key | SPMYJPIKJGOLOZ-KGOVAKCMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3a76e460-8596-11ee-a839-b7309b253869.jpg "2D Structure of methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate")
| 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 | 98.47% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.13% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.16% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.04% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.24% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.19% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.95% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.89% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.93% | 97.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.77% | 89.34% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.19% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.71% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.17% | 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.
| Viburnum dilatatum |
| PubChem | 10839054 |
| LOTUS | LTS0119897 |
| wikiData | Q105257468 |