[(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate
| Internal ID | 5edef9b9-f4af-4493-af84-8ec32c23884d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O10/c1-10-17(4)24(31)36-19(6)29(8,35)26(33)37-20-14-16(3)12-13-22-28(7,39-22)15-21-23(20)30(9,27(34)38-21)40-25(32)18(5)11-2/h10-11,14,19-23,35H,12-13,15H2,1-9H3/b16-14-,17-10-,18-11-/t19?,20-,21-,22-,23-,28+,29?,30-/m1/s1 |
| InChI Key | BUSAHALMCCWHAC-PXBCEHTDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O10 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4ced9250-856b-11ee-960b-ab579efaffd2.jpg "2D Structure of [(1R,3S,5R,8Z,10R,11S,12R)-3,8,12-trimethyl-12-[(Z)-2-methylbut-2-enoyl]oxy-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] 2-hydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxybutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.38% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.96% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.94% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.64% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.04% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.55% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.69% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.35% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.67% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.17% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.12% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.72% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.54% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.83% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.67% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.04% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.43% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.98% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.73% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.05% | 92.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.04% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.92% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.22% | 90.93% |
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.
| Daucus rouyi |
| PubChem | 101260395 |
| LOTUS | LTS0088576 |
| wikiData | Q104946290 |