(2R)-2-[(1R)-3-methoxy-3-oxo-1-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]propoxy]propanoic acid
| Internal ID | 174c50cc-e6ee-437c-aa5e-47d13737781c |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (2R)-2-[(1R)-3-methoxy-3-oxo-1-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]propoxy]propanoic acid |
| SMILES (Canonical) | CC(C(=O)O)OC(CC(=O)OC)OC1CCC2(C3CCC4(C5C6COC5(OC4(C3CC=C2C1)O6)C)C)C |
| SMILES (Isomeric) | C[C@H](C(=O)O)O[C@H](CC(=O)OC)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@@H]5[C@H]6CO[C@@]5(O[C@]4([C@@H]3CC=C2C1)O6)C)C)C |
| InChI | InChI=1S/C28H40O9/c1-15(24(30)31)34-22(13-21(29)32-5)35-17-8-10-25(2)16(12-17)6-7-19-18(25)9-11-26(3)23-20-14-33-27(23,4)37-28(19,26)36-20/h6,15,17-20,22-23H,7-14H2,1-5H3,(H,30,31)/t15-,17+,18+,19-,20-,22+,23+,25+,26-,27-,28+/m1/s1 |
| InChI Key | LAGKFZXTTOABAX-JGGUGFFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O9 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R)-3-methoxy-3-oxo-1-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]propoxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b469d550-862a-11ee-82bc-dffe1ba22295.jpg "2D Structure of (2R)-2-[(1R)-3-methoxy-3-oxo-1-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]propoxy]propanoic acid")
| 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 | 99.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.56% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.76% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.06% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.17% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.99% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 85.80% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.72% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.02% | 97.79% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.53% | 93.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.08% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.29% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.78% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162982520 |
| LOTUS | LTS0070773 |
| wikiData | Q105148633 |