Rel-Gemmacolide U
| Internal ID | 16aa48bb-d8a8-4742-a0d7-df30fda29378 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,4R,7R,8S,10R,12S,13S,14S,16R,17R)-2,10,12,16-tetraacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-14-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C(CC(C(=C)C2Cl)OC(=O)C)OC(=O)C)(C(CC(C34CO4)OC(=O)C)OC(=O)CC(C)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](C[C@H](C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)([C@H](C[C@H]([C@]34CO4)OC(=O)C)OC(=O)CC(C)C)C)OC(=O)C)O |
| InChI | InChI=1S/C33H45ClO14/c1-14(2)10-25(39)47-23-12-24(45-19(7)37)32(13-42-32)27-29(46-20(8)38)33(41)16(4)30(40)48-28(33)26(34)15(3)21(43-17(5)35)11-22(31(23,27)9)44-18(6)36/h14,16,21-24,26-29,41H,3,10-13H2,1-2,4-9H3/t16-,21+,22-,23-,24+,26-,27+,28-,29-,31-,32+,33-/m0/s1 |
| InChI Key | XIGNWYLNWURWHK-GPEVJIPJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H45ClO14 |
| Molecular Weight | 701.20 g/mol |
| Exact Mass | 700.2497838 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 2.00 |
| CHEMBL2043335 |
| 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 | 97.50% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.43% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.77% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.63% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.25% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.73% | 89.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.46% | 94.80% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.04% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.24% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.90% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.59% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.48% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.44% | 82.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.12% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.93% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.57% | 98.75% |
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.
| There are no matching plants. |
| PubChem | 66575024 |
| LOTUS | LTS0093693 |
| wikiData | Q105328467 |