(5,6-Dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl)methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 4b292549-3958-4d3d-b613-069f784a94af |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl)methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(C4=O)(CO)O)(C)C(=O)OCC5(C(=O)C67CCC8C9(CCCC8(C6(CCC5(C7)O)C)OC9=O)C)O |
| SMILES (Isomeric) | CC12CCCC(C1CCC34C2CCC(C3)C(C4=O)(CO)O)(C)C(=O)OCC5(C(=O)C67CCC8C9(CCCC8(C6(CCC5(C7)O)C)OC9=O)C)O |
| InChI | InChI=1S/C40H56O10/c1-31-11-5-12-32(2,24(31)9-15-35-19-23(7-8-25(31)35)38(47,21-41)27(35)42)29(44)49-22-39(48)28(43)36-16-10-26-33(3)13-6-14-40(26,50-30(33)45)34(36,4)17-18-37(39,46)20-36/h23-26,41,46-48H,5-22H2,1-4H3 |
| InChI Key | JXEHRHFIBQTLLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O10 |
| Molecular Weight | 696.90 g/mol |
| Exact Mass | 696.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (5,6-Dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl)methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/fbd87ad0-8641-11ee-8bfb-21c3d1dc7c91.jpg "2D Structure of (5,6-Dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl)methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.96% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.61% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.50% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.39% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.11% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.56% | 95.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.74% | 98.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.66% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.36% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.77% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.33% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.87% | 95.56% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.41% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.90% | 94.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.06% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.65% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.56% | 96.77% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.35% | 92.95% |
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.
| Parinari sprucei |
| PubChem | 162996507 |
| LOTUS | LTS0132463 |
| wikiData | Q105136549 |