[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | eec9844c-88c1-4a99-ada4-5d4d48850b9c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2C(O2)(C(C(C(CC3C1(O3)C)C(=C)C)OC(=O)C(=CC)C)OC(=O)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@@H]2[C@@](O2)([C@H]([C@H]([C@H](C[C@H]3[C@@]1(O3)C)C(=C)C)OC(=O)/C(=C\C)/C)OC(=O)C)C |
| InChI | InChI=1S/C27H38O8/c1-10-15(5)24(29)32-19-13-21-27(9,35-21)23(31-17(7)28)22(33-25(30)16(6)11-2)18(14(3)4)12-20-26(19,8)34-20/h10-11,18-23H,3,12-13H2,1-2,4-9H3/b15-10-,16-11-/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1 |
| InChI Key | WTJWCHPBMJTWPD-DBFVQSJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O8 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4af47ff0-861f-11ee-9b43-eb8b5622fcd9.jpg "2D Structure of [(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.40% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.69% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.76% | 91.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.39% | 93.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.90% | 82.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.21% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.14% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.83% | 89.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.07% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.54% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.76% | 99.23% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.36% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.14% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.41% | 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.
| Kleinia galpinii |
| PubChem | 162949645 |
| LOTUS | LTS0065154 |
| wikiData | Q105312596 |