klysimplexin G
| Internal ID | 68c343e7-a8c7-49eb-8832-6a0aa3526fe2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC(C2C1C3C(CCC(C(CC2O3)(C)O)O)(C)OC(=O)C)(C)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1[C@@H]3[C@](CC[C@@H]([C@@](C[C@H]2O3)(C)O)O)(C)OC(=O)C)(C)OC(=O)C |
| InChI | InChI=1S/C24H40O7/c1-13(2)16-8-10-23(6,30-14(3)25)20-17-12-22(5,28)18(27)9-11-24(7,31-15(4)26)21(29-17)19(16)20/h13,16-21,27-28H,8-12H2,1-7H3/t16-,17-,18+,19-,20-,21-,22+,23-,24-/m1/s1 |
| InChI Key | KHUQOYYLDDDPIZ-WBTRQGOWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H40O7 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.70 |
| Klysimplexins G |
| ((1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo(6.6.1.02,7)pentadecan-3-yl) acetate |
| [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate |
| RefChem:151311 |
| CHEMBL1096775 |
| 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 | 97.68% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.53% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.34% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.09% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.62% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.41% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.34% | 97.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.16% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.15% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.50% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.52% | 91.24% |
| CHEMBL204 | P00734 | Thrombin | 84.50% | 96.01% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.18% | 92.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.93% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.87% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.49% | 93.04% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.28% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.00% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
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.
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| There are no matching plants. |
| PubChem | 44243823 |
| LOTUS | LTS0079659 |
| wikiData | Q105019339 |