(1R,4S,5S,9R,10S,13S,14R,15S,17R,22R)-4,9,10,14,17-pentamethyl-20-methylidene-24-oxahexacyclo[13.7.2.01,14.04,13.05,10.017,22]tetracosane-8,23-dione
| Internal ID | 12f3e2b5-d2c3-4a7c-a305-e5bd8797da16 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,4S,5S,9R,10S,13S,14R,15S,17R,22R)-4,9,10,14,17-pentamethyl-20-methylidene-24-oxahexacyclo[13.7.2.01,14.04,13.05,10.017,22]tetracosane-8,23-dione |
| SMILES (Canonical) | CC1C(=O)CCC2C1(CCC3C2(CCC45C3(C(CC6(C4CC(=C)CC6)C)OC5=O)C)C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@]45[C@@]3([C@H](C[C@@]6([C@H]4CC(=C)CC6)C)OC5=O)C)C)C |
| InChI | InChI=1S/C29H42O3/c1-17-9-11-25(3)16-23-28(6)21-10-12-26(4)18(2)19(30)7-8-20(26)27(21,5)13-14-29(28,22(25)15-17)24(31)32-23/h18,20-23H,1,7-16H2,2-6H3/t18-,20+,21-,22+,23-,25+,26+,27-,28-,29-/m0/s1 |
| InChI Key | VWWIQUPEGPHXDE-ZQGYFWGMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O3 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5S,9R,10S,13S,14R,15S,17R,22R)-4,9,10,14,17-pentamethyl-20-methylidene-24-oxahexacyclo[13.7.2.01,14.04,13.05,10.017,22]tetracosane-8,23-dione](https://plantaedb.com/storage/docs/compounds/2023/11/42161110-8704-11ee-b735-cff6b717ff63.jpg "2D Structure of (1R,4S,5S,9R,10S,13S,14R,15S,17R,22R)-4,9,10,14,17-pentamethyl-20-methylidene-24-oxahexacyclo[13.7.2.01,14.04,13.05,10.017,22]tetracosane-8,23-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.20% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.16% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.70% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.25% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.68% | 98.10% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.43% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.25% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.31% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.64% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.54% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.32% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.10% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.39% | 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.
| Caloncoba glauca |
| Caloncoba lophocarpa |
| PubChem | 101618889 |
| LOTUS | LTS0087320 |
| wikiData | Q105298304 |