(1R,2R,5R,8R,9S,10S,11S,16S,17R)-16,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
| Internal ID | 0f1c15ce-8421-4b37-a4cf-02d0fe105f45 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids |
| IUPAC Name | (1R,2R,5R,8R,9S,10S,11S,16S,17R)-16,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid |
| SMILES (Canonical) | CC12C3C(C45CC(CCC4C3(CC(C1O)O)COC2=O)C(=C)C5)C(=O)O |
| SMILES (Isomeric) | C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)COC2=O)C(=C)C5)C(=O)O |
| InChI | InChI=1S/C20H26O6/c1-9-5-19-6-10(9)3-4-12(19)20-7-11(21)15(22)18(2,17(25)26-8-20)14(20)13(19)16(23)24/h10-15,21-22H,1,3-8H2,2H3,(H,23,24)/t10-,11+,12-,13-,14-,15+,18+,19+,20-/m1/s1 |
| InChI Key | VULBVRDXWYKFMW-KXHHBJJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.10 |
| 23365-01-7 |
| (1 alpha,2 beta,3 beta,4a alpha,4b beta,10 beta)-1,4a-Lactone 2,3-dihydroxy-4a-(hydroxymethyl)-1-methyl-8-methylenegibbane-1,10-dicarboxylic acid |
![2D Structure of (1R,2R,5R,8R,9S,10S,11S,16S,17R)-16,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0a41b8c0-85bc-11ee-a384-d309cccc419a.jpg "2D Structure of (1R,2R,5R,8R,9S,10S,11S,16S,17R)-16,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.30% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.98% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.76% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.96% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.68% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.10% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.06% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.89% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.02% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.99% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.68% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.49% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.17% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.26% | 92.50% |
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.
| Arabidopsis thaliana |
| Ipomoea alba |
| Ipomoea purpurea |
| Sicyos edulis |
| PubChem | 101603109 |
| LOTUS | LTS0060033 |
| wikiData | Q105297277 |