NCGC00380836-01_C19H22O6_(1R,2R,4S,5R,8R,9S,10R,11S,12S)-4,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic acid
| Internal ID | 0def9031-0e3b-465b-a150-de9673378f1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids |
| IUPAC Name | (1R,2R,4S,5R,8R,9S,10R,11S,12S)-4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid |
| SMILES (Canonical) | CC12C(C=CC3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O)O |
| SMILES (Isomeric) | C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@H](C4)C(=C)C5)O)C(=O)O)OC2=O)O |
| InChI | InChI=1S/C19H22O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11-,12+,13-,14-,17-,18+,19-/m1/s1 |
| InChI Key | XRIRDTGIFOWQDB-CCGADRJDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.30 |
| NCGC00380836-01_C19H22O6_(1R,2R,4S,5R,8R,9S,10R,11S,12S)-4,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic acid |
![2D Structure of NCGC00380836-01_C19H22O6_(1R,2R,4S,5R,8R,9S,10R,11S,12S)-4,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9a69f720-8627-11ee-bc0d-7323a68eb157.jpg "2D Structure of NCGC00380836-01_C19H22O6_(1R,2R,4S,5R,8R,9S,10R,11S,12S)-4,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.21% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.67% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.42% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.36% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.42% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.32% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.32% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.85% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.57% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.44% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.16% | 86.33% |
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.
| Ipomoea alba |
| Prunus cerasus |
| Prunus persica |
| PubChem | 21596344 |
| LOTUS | LTS0211799 |
| wikiData | Q105340508 |