[(2S,3S)-3-(dodecanoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl] dodecanoate
| Internal ID | 8d277ed6-a321-4920-8546-b41206c86da2 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [(2S,3S)-3-(dodecanoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl] dodecanoate |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)OCC(CC1=CC(=C(C=C1)O)OC)C(CC2=CC(=C(C=C2)O)OC)COC(=O)CCCCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)OC[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](CC2=CC(=C(C=C2)O)OC)COC(=O)CCCCCCCCCCC |
| InChI | InChI=1S/C44H70O8/c1-5-7-9-11-13-15-17-19-21-23-43(47)51-33-37(29-35-25-27-39(45)41(31-35)49-3)38(30-36-26-28-40(46)42(32-36)50-4)34-52-44(48)24-22-20-18-16-14-12-10-8-6-2/h25-28,31-32,37-38,45-46H,5-24,29-30,33-34H2,1-4H3/t37-,38-/m1/s1 |
| InChI Key | CUZPCQDYQDGYAQ-XPSQVAKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H70O8 |
| Molecular Weight | 727.00 g/mol |
| Exact Mass | 726.50706919 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 14.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S)-3-(dodecanoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl] dodecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a81c3690-862e-11ee-a2a7-0572b14895fe.jpg "2D Structure of [(2S,3S)-3-(dodecanoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl] dodecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.83% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.38% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.44% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.62% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.84% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.75% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.63% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.48% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.57% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.44% | 96.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.62% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.16% | 92.62% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.59% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.14% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.10% | 90.20% |
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 | 101630506 |
| LOTUS | LTS0218062 |
| wikiData | Q104970601 |