[(1S,2S,4R,8S,9R,11S,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
| Internal ID | 2406171c-b768-4021-9153-faf5f81c49d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1S,2S,4R,8S,9R,11S,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1CC2C(C(CC3(C(CC1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@]3([C@H](C[C@@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14-,15-,18-,19-/m0/s1 |
| InChI Key | HREHFPZHVCNOMQ-QMGQGHJJSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C19H28O7 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4R,8S,9R,11S,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/974417c0-84c4-11ee-8931-810b5bda9a4f.jpg "2D Structure of [(1S,2S,4R,8S,9R,11S,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.80% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.74% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.73% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.66% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.77% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.66% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.18% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.68% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.50% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.81% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.17% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.10% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.96% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.73% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 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.
| Blumea densiflora |
| Helianthus annuus |
| Tithonia diversifolia |
| PubChem | 163007652 |
| LOTUS | LTS0062634 |
| wikiData | Q105032619 |