[(1R,2S,4R,5R,6S,7S,9R,10S,11S,13S,14S,15R,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate
| Internal ID | 27fa2d87-3fbc-42d8-9cb8-1a72b90eb82d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
| IUPAC Name | [(1R,2S,4R,5R,6S,7S,9R,10S,11S,13S,14S,15R,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H78O11/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-30-40(54)60-34-50-46(61-50)42-45-49(35(2)3)32-39(33-59-47(56)38-28-23-21-24-29-38)53(42)43-41(37(5)44(55)52(43,58)48(50)57)36(4)27-22-18-17-20-26-31-51(62-45,63-49)64-53/h21,23-24,28-29,36-37,39,41-43,45-46,48,57-58H,2,6-20,22,25-27,30-34H2,1,3-5H3/t36-,37+,39+,41-,42-,43-,45-,46+,48-,49-,50+,51?,52-,53-/m1/s1 |
| InChI Key | RTSSBJDGMQDKLK-NMQIJKPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H78O11 |
| Molecular Weight | 891.20 g/mol |
| Exact Mass | 890.55441330 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 12.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,5R,6S,7S,9R,10S,11S,13S,14S,15R,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/25639b60-835c-11ee-8bcf-39743d61e50a.jpg "2D Structure of [(1R,2S,4R,5R,6S,7S,9R,10S,11S,13S,14S,15R,25R)-9-(hexadecanoyloxymethyl)-10,11-dihydroxy-13,15-dimethyl-12-oxo-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate")
| 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 | 97.17% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.28% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.09% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.59% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.56% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 94.72% | 89.76% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.17% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.08% | 82.69% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.69% | 91.49% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.34% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.38% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.81% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.72% | 85.94% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.45% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.64% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.63% | 94.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.61% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.14% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.75% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.43% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.91% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.18% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.03% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.58% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.51% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.81% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.98% | 97.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.45% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.55% | 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.
| Wikstroemia retusa |
| PubChem | 102066534 |
| LOTUS | LTS0219270 |
| wikiData | Q105245372 |