[(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-diacetyloxy-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (2R)-2-methylbutanoate
| Internal ID | ef70feb0-cf25-4fe5-bf40-0743532a02b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-diacetyloxy-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H50O10/c1-9-17(2)31(40)45-30-28-29-32(5,16-42-28)24(38)14-26(44-19(4)37)35(29,8)23-13-25(43-18(3)36)33(6)21(20-12-27(39)41-15-20)10-11-22(33)34(23,30)7/h11,17,20-21,23-26,28-30,38H,9-10,12-16H2,1-8H3/t17-,20-,21+,23+,24-,25+,26+,28-,29+,30-,32-,33+,34+,35+/m1/s1 |
| InChI Key | LGJGIWPBFNKQNM-CTFNRUMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50O10 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.34039779 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-diacetyloxy-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4707f550-8541-11ee-8939-d5788898bad1.jpg "2D Structure of [(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,18-diacetyloxy-16-hydroxy-1,5,10,15-tetramethyl-6-[(3S)-5-oxooxolan-3-yl]-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (2R)-2-methylbutanoate")
| 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 | 97.86% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.08% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.15% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.13% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.59% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.55% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.54% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.10% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.61% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.68% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 85.52% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.06% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.20% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.89% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.21% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.17% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.04% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.90% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.42% | 96.77% |
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.
| Didymocheton gaudichaudianum |
| PubChem | 162940085 |
| LOTUS | LTS0092173 |
| wikiData | Q105151383 |