(1S,2S,3S,5S,8R,9S,10R,11S,12R,13S)-3,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
| Internal ID | 5b4242ef-e19a-46ce-ab2e-4c1d4a2dd9df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids |
| IUPAC Name | (1S,2S,3S,5S,8R,9S,10R,11S,12R,13S)-3,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid |
| SMILES (Canonical) | CC12C3C(C45CC(CC(C4C3(CC(C1O)O)OC2=O)O)C(=C)C5)C(=O)O |
| SMILES (Isomeric) | C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](C[C@@H]([C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=C)C5)C(=O)O |
| InChI | InChI=1S/C19H24O7/c1-7-4-18-5-8(7)3-9(20)12(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)11(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11-,12-,13-,14+,17+,18-,19-/m1/s1 |
| InChI Key | FKMJLJSSQHSAEF-WQODXWHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.50 |
| 68062-25-9 |
| Gibbane-1,10-dicarboxylic acid, 2,3,4a,5-tetrahydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,3beta,4aalpha,4bbeta,5beta,10beta)- |
![2D Structure of (1S,2S,3S,5S,8R,9S,10R,11S,12R,13S)-3,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2aa766c0-85a6-11ee-afc2-41a857989347.jpg "2D Structure of (1S,2S,3S,5S,8R,9S,10R,11S,12R,13S)-3,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-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 | 88.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.90% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.15% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.11% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.37% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.12% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.35% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.30% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.95% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.18% | 97.14% |
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.
| Eriobotrya japonica |
| Lagenaria siceraria |
| PubChem | 101603121 |
| LOTUS | LTS0212806 |
| wikiData | Q104996692 |