(1R,2R,4S,5R,8R,9S,10R,11R)-4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
| Internal ID | fee2dc01-b5b1-4650-ad60-238cae3251fd |
| 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,11R)-4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid |
| SMILES (Canonical) | CC12C=CCC3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O |
| SMILES (Isomeric) | C[C@@]12C=CC[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 |
| InChI | InChI=1S/C19H22O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h3-4,10-14,20H,1,5-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18+,19-/m1/s1 |
| InChI Key | VEVVCHBAZIRPBB-MTVNJVDJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5R,8R,9S,10R,11R)-4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ccd5f6f0-8557-11ee-b34d-a7ecd6462476.jpg "2D Structure of (1R,2R,4S,5R,8R,9S,10R,11R)-4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-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 | 95.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.39% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.89% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.25% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.13% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.73% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.73% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.20% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.59% | 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.
| Ipomoea alba |
| PubChem | 101603111 |
| LOTUS | LTS0184600 |
| wikiData | Q105284889 |