(1R,2S,3S,4S,5S,8R,9R,11S,12R)-11-hydroxy-4-methyl-5-(3-methylbutanoyloxy)-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
| Internal ID | 3048ee79-592c-49d1-b00b-17420861c100 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 20-carboxylic acids |
| IUPAC Name | (1R,2S,3S,4S,5S,8R,9R,11S,12R)-11-hydroxy-4-methyl-5-(3-methylbutanoyloxy)-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid |
| SMILES (Canonical) | CC(C)CC(=O)OC1CCC2(C3CC(C4CC3(CC4=C)C(C2C1(C)C(=O)O)C(=O)O)O)C(=O)O |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1CC[C@]2([C@@H]3C[C@@H]([C@@H]4C[C@]3(CC4=C)[C@H]([C@@H]2[C@]1(C)C(=O)O)C(=O)O)O)C(=O)O |
| InChI | InChI=1S/C25H34O9/c1-11(2)7-17(27)34-16-5-6-25(22(32)33)15-8-14(26)13-10-24(15,9-12(13)3)18(20(28)29)19(25)23(16,4)21(30)31/h11,13-16,18-19,26H,3,5-10H2,1-2,4H3,(H,28,29)(H,30,31)(H,32,33)/t13-,14+,15-,16+,18-,19-,23-,24+,25-/m1/s1 |
| InChI Key | PGQPKTHMBIOFIN-WUWWEOQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O9 |
| Molecular Weight | 478.50 g/mol |
| Exact Mass | 478.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,4S,5S,8R,9R,11S,12R)-11-hydroxy-4-methyl-5-(3-methylbutanoyloxy)-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e38ba9b0-8314-11ee-8f76-05d21c85791b.jpg "2D Structure of (1R,2S,3S,4S,5S,8R,9R,11S,12R)-11-hydroxy-4-methyl-5-(3-methylbutanoyloxy)-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid")
| 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 | 98.66% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.62% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.87% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.01% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.64% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.64% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.21% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.95% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.75% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.21% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.75% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.29% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.78% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
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.
| Cucurbita maxima |
| PubChem | 162883988 |
| LOTUS | LTS0114797 |
| wikiData | Q105208611 |