methyl 2-[(1S,5S,6S,9R,10R,11S)-10-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.01,6]tridecan-11-yl]acetate
| Internal ID | 51129ffd-cb8e-4e09-b1cf-539e242a295f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[(1S,5S,6S,9R,10R,11S)-10-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.01,6]tridecan-11-yl]acetate |
| SMILES (Canonical) | CC1(C(CC(=O)O1)C2(C3CCC4(C(OC(=O)CC4(C3=C)OC2CC(=O)OC)C5=COC=C5)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@H]([C@@]3(C)[C@H]5CC(=O)OC5(C)C)CC(=O)OC |
| InChI | InChI=1S/C27H34O8/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-19(12-20(28)31-6)26(17,5)18-11-21(29)35-24(18,2)3/h8,10,14,17-19,23H,1,7,9,11-13H2,2-6H3/t17-,18-,19-,23-,25-,26+,27-/m0/s1 |
| InChI Key | MACBKLYSZCNSHQ-QJNOWTNZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H34O8 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,5S,6S,9R,10R,11S)-10-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.01,6]tridecan-11-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2fd68a20-8552-11ee-8947-410cc102fd30.jpg "2D Structure of methyl 2-[(1S,5S,6S,9R,10R,11S)-10-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.01,6]tridecan-11-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.36% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.99% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.18% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.51% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.26% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.26% | 91.07% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.73% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.73% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.01% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.04% | 97.50% |
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.
| Harrisonia perforata |
| PubChem | 154496719 |
| LOTUS | LTS0132950 |
| wikiData | Q105160266 |