[3,4,5-triacetyloxy-6-[(3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl)oxy]oxan-2-yl]methyl acetate
| Internal ID | 184201f5-d058-4ca2-b81f-461a2e6aa107 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [3,4,5-triacetyloxy-6-[(3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl)oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C2CCC(C3CCC(=C)C3C2OC1=O)(C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1C2CCC(C3CCC(=C)C3C2OC1=O)(C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C29H40O12/c1-13-8-9-20-22(13)23-19(14(2)27(34)40-23)10-11-29(20,7)41-28-26(38-18(6)33)25(37-17(5)32)24(36-16(4)31)21(39-28)12-35-15(3)30/h14,19-26,28H,1,8-12H2,2-7H3 |
| InChI Key | SEKAUYDMIHSUSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O12 |
| Molecular Weight | 580.60 g/mol |
| Exact Mass | 580.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [3,4,5-triacetyloxy-6-[(3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl)oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/da416040-843f-11ee-b1a9-a196502eb1eb.jpg "2D Structure of [3,4,5-triacetyloxy-6-[(3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl)oxy]oxan-2-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.68% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.67% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.49% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.97% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.73% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.78% | 94.42% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.25% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.06% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.03% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.65% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.92% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.42% | 97.28% |
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.
| Artocarpus altilis |
| Brachylaena nereifolia |
| PubChem | 162920189 |
| LOTUS | LTS0210050 |
| wikiData | Q105190054 |