Spongistatin 4
| Internal ID | 9da77d4d-09e0-4fc3-8f11-94b7b6731316 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [(1R,3R,9R,10R,11R,14R,15S,17R,18S,19S,23Z,25S,27R,29R,31R,36S,37R,38S,41R,43R,49S)-11-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,37,43-heptahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate |
| SMILES (Canonical) | CC1C2CCCC=CC3CC(CC4(O3)CC(CC(O4)CC(=O)C(C(C(C(=C)CC5CC(CC6(O5)CC(CC(O6)CC(=O)OC7C(C(C(C(O2)(CC1O)O)O)OC(C7O)CC(=C)CC(C=CC(=C)Cl)O)C)OC(=O)C)(C)O)C)O)C)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CCC/C=C\[C@@H]3C[C@H](C[C@@]4(O3)C[C@@H](CC(O4)CC(=O)[C@H]([C@@H]([C@H](C(=C)C[C@@H]5C[C@@](C[C@@]6(O5)C[C@@H](CC(O6)CC(=O)O[C@@H]7[C@H](C([C@H]([C@@](O2)(C[C@H]1O)O)O)O[C@@H]([C@H]7O)CC(=C)C[C@H](/C=C/C(=C)Cl)O)C)OC(=O)C)(C)O)C)O)C)OC)O |
| InChI | InChI=1S/C61H93ClO20/c1-32(18-40(64)17-16-34(3)62)19-51-54(70)55-38(7)56(76-51)57(71)61(73)30-49(67)36(5)50(82-61)15-13-11-12-14-42-21-41(65)26-59(78-42)28-45(74-10)22-43(79-59)24-48(66)37(6)53(69)35(4)33(2)20-47-27-58(9,72)31-60(81-47)29-46(75-39(8)63)23-44(80-60)25-52(68)77-55/h12,14,16-17,35-38,40-47,49-51,53-57,64-65,67,69-73H,1-3,11,13,15,18-31H2,4-10H3/b14-12-,17-16+/t35-,36-,37+,38+,40-,41+,42+,43?,44?,45+,46+,47+,49+,50-,51+,53+,54+,55+,56?,57+,58+,59-,60-,61-/m0/s1 |
| InChI Key | KRUKGDRIKMPUNX-JWFNSJLHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C61H93ClO20 |
| Molecular Weight | 1181.80 g/mol |
| Exact Mass | 1180.5948730 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
| 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 | 99.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.34% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.89% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.05% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.56% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.94% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.69% | 94.73% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.40% | 97.05% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 90.09% | 97.78% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.00% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.94% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.59% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.45% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.37% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.62% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.66% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.08% | 95.71% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 84.06% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.01% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.81% | 89.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.63% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.10% | 95.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.77% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.81% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.40% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.38% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.30% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.98% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.75% | 93.00% |
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.
| Centaurea behen |
| Centaurea macrocephala |
| Ixeridium dentatum subsp. dentatum |
| PubChem | 6479882 |
| LOTUS | LTS0067326 |
| wikiData | Q104995519 |