methyl 2-[(1S,3S,5R,7S,8R,11S,12S,13S)-5,11-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
| Internal ID | 6c5298c3-57c2-4f71-85da-96983ef1b407 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[(1S,3S,5R,7S,8R,11S,12S,13S)-5,11-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(C1(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@H]2[C@@]([C@H](C1(C)C)CC(=O)OC)(C(=O)C3[C@@H]([C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)OC(=O)C)C |
| InChI | InChI=1S/C31H38O11/c1-15-24-25(36)29(6)19(11-22(34)37-8)28(4,5)20(39-16(2)32)12-21(29)42-31(15)13-23(35)41-26(18-9-10-38-14-18)30(31,7)27(24)40-17(3)33/h9-10,14,19-21,24,26-27H,1,11-13H2,2-8H3/t19-,20+,21-,24?,26-,27-,29+,30+,31-/m0/s1 |
| InChI Key | QBSRTZKWHMBTEU-WSKQAGSCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O11 |
| Molecular Weight | 586.60 g/mol |
| Exact Mass | 586.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,3S,5R,7S,8R,11S,12S,13S)-5,11-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e8b73d80-8598-11ee-8a07-d510915c37b1.jpg "2D Structure of methyl 2-[(1S,3S,5R,7S,8R,11S,12S,13S)-5,11-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-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 | 99.32% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.88% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.45% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.97% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.92% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.43% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.72% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.25% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.75% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.58% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.13% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.94% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.06% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.05% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.53% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
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.
| Cipadessa baccifera |
| PubChem | 102382760 |
| LOTUS | LTS0214132 |
| wikiData | Q104400703 |