[(1S,3S,4S,6R,7S,9S,10S,11R,13S)-3,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
| Internal ID | 4285e146-67c8-4da6-a212-9c3efc2515a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,3S,4S,6R,7S,9S,10S,11R,13S)-3,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C3C(CC4CC3(CC(C2C(C1OC(=O)C)(C)C)OC(=O)C)C(=O)C4=C)O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@]2([C@@H]3[C@@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C([C@H]1OC(=O)C)(C)C)OC(=O)C)C(=O)C4=C)O)C |
| InChI | InChI=1S/C26H36O8/c1-12-16-8-17(30)20-25(7)10-19(33-14(3)28)23(34-15(4)29)24(5,6)21(25)18(32-13(2)27)11-26(20,9-16)22(12)31/h16-21,23,30H,1,8-11H2,2-7H3/t16-,17-,18+,19+,20+,21-,23+,25+,26+/m1/s1 |
| InChI Key | KURREVPYCWFCNL-KFRRWRELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O8 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4S,6R,7S,9S,10S,11R,13S)-3,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1cb0a9a0-8603-11ee-9ab8-f734eab19bb1.jpg "2D Structure of [(1S,3S,4S,6R,7S,9S,10S,11R,13S)-3,6-diacetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate")
| 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 | 94.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.06% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.26% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.50% | 85.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.95% | 95.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.65% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.55% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.38% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.33% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.84% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.76% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.00% | 97.53% |
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.
| Isodon lungshengensis |
| PubChem | 58645076 |
| LOTUS | LTS0115980 |
| wikiData | Q105146317 |