Integracin D
| Internal ID | eb713b73-2f18-45af-9188-ac1a4a3182c3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(4S)-11-(3-hydroxy-5-sulfooxyphenyl)undecan-4-yl] 2-[(8S)-8-acetyloxyundecyl]-4,6-dihydroxybenzoate |
| SMILES (Canonical) | CCCC(CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)OS(=O)(=O)O)O)OC(=O)C |
| SMILES (Isomeric) | CCC[C@@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@@H](CCC)CCCCCCCC2=CC(=CC(=C2)OS(=O)(=O)O)O)OC(=O)C |
| InChI | InChI=1S/C37H56O11S/c1-4-16-32(46-27(3)38)20-14-11-7-9-13-19-29-24-31(40)26-35(41)36(29)37(42)47-33(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-34(23-28)48-49(43,44)45/h22-26,32-33,39-41H,4-21H2,1-3H3,(H,43,44,45)/t32-,33-/m0/s1 |
| InChI Key | OHUSWAVBPOGHPI-LQJZCPKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H56O11S |
| Molecular Weight | 708.90 g/mol |
| Exact Mass | 708.35433377 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 10.80 |
| CHEBI:188614 |
| [(4S)-11-(3-hydroxy-5-sulooxyphenyl)undecan-4-yl] 2-[(8S)-8-acetyloxyundecyl]-4,6-dihydroxybenzoate |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.27% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.14% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.89% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.54% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.42% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.63% | 96.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.49% | 85.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.27% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.04% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.43% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.04% | 96.12% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.82% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.05% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.65% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.32% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.30% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.56% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.31% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.83% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.10% | 94.42% |
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.
| Laguncularia racemosa |
| PubChem | 45378685 |
| LOTUS | LTS0259839 |
| wikiData | Q105192305 |