(3S)-5-[[(1S,6R)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | d5e0ff0e-043d-4f36-97d7-db3cd48ac33a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S)-5-[[(1S,6R)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,26,34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t26-,27+,28+/m1/s1 |
| InChI Key | NIBXHVDVUJEQPO-BJBIUQMVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[[(1S,6R)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4f6575b0-84ae-11ee-92ce-57d97d899325.jpg "2D Structure of (3S)-5-[[(1S,6R)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic 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 | 99.32% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.91% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.78% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.43% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.62% | 92.51% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.63% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.74% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.73% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.55% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.28% | 94.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.78% | 96.90% |
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.
| There are no matching plants. |
| PubChem | 163051099 |
| LOTUS | LTS0237519 |
| wikiData | Q105179731 |