(1R,2R,4S,5R,8R,9S,10R,11S,14R)-4,14-dihydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
| Internal ID | 9e9bc6c1-31b3-4467-8664-ffefdd8ebf57 |
| 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,14R)-4,14-dihydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid |
| SMILES (Canonical) | CC12C3C(C45CC(C(CC4C3(C(CC1=O)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@H](C[C@H]4[C@@]3([C@@H](CC1=O)O)OC2=O)O)C(=C)C5)C(=O)O |
| InChI | InChI=1S/C19H22O7/c1-7-5-18-6-8(7)9(20)3-10(18)19-12(22)4-11(21)17(2,16(25)26-19)14(19)13(18)15(23)24/h8-10,12-14,20,22H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10-,12-,13-,14-,17-,18+,19+/m1/s1 |
| InChI Key | XCXUDASVNQMHAE-ZICZEOPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O7 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5R,8R,9S,10R,11S,14R)-4,14-dihydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ab5cd3c0-855b-11ee-aa4b-d555a99c3cab.jpg "2D Structure of (1R,2R,4S,5R,8R,9S,10R,11S,14R)-4,14-dihydroxy-11-methyl-6-methylidene-12,16-dioxo-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.59% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.19% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.98% | 90.17% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 88.72% | 90.48% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.05% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.76% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.12% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.66% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.14% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.79% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.92% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.84% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.58% | 95.50% |
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.
| Ipomoea alba |
| PubChem | 101603112 |
| LOTUS | LTS0172051 |
| wikiData | Q105325507 |