[(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8-triacetyloxy-12,13-dihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-10-yl] acetate
| Internal ID | 9dff6422-2b36-4212-a3e8-65141468113f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8-triacetyloxy-12,13-dihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-10-yl] acetate |
| SMILES (Canonical) | CC1=C(CC2(C1C(C(C3(C(CC(C4(C3C2OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C)C(=C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C(C[C@]2(C1[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]2OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C)C(=C)C)OC(=O)C |
| InChI | InChI=1S/C28H38O11/c1-12(2)27-10-18(36-14(4)29)13(3)21(27)22(38-16(6)31)24(39-17(7)32)26(8)20(37-15(5)30)9-19(33)28(34)11-35-25(27)23(26)28/h19-25,33-34H,1,9-11H2,2-8H3/t19-,20-,21?,22+,23-,24-,25-,26+,27+,28-/m0/s1 |
| InChI Key | LLQXDBGEEGYMDI-NVJWXAGBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O11 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8-triacetyloxy-12,13-dihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/04e76f30-853a-11ee-b6ec-1b81c489dd88.jpg "2D Structure of [(1S,2S,7R,8R,9S,10S,12S,13S,16R)-4,7,8-triacetyloxy-12,13-dihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-10-yl] acetate")
| 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 | 93.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.91% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.00% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.45% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.22% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.61% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.24% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.89% | 97.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.95% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.36% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.10% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.93% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.74% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.71% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.34% | 100.00% |
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.
| Taxus mairei |
| PubChem | 101168103 |
| LOTUS | LTS0029437 |
| wikiData | Q105153675 |