24-[4,5-Dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
| Internal ID | f97af0b7-1e49-4956-8a7a-18874d6fcf6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 24-[4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid |
| SMILES (Canonical) | CCC(C)CCCCCCCCCCC(=O)OC1C(C(COC1OC(=O)C(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)C)C)C)O)O |
| SMILES (Isomeric) | CCC(C)CCCCCCCCCCC(=O)OC1C(C(COC1OC(=O)C(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)C)C)C)O)O |
| InChI | InChI=1S/C50H72O9/c1-9-37(2)24-16-14-12-10-11-13-15-17-35-45(52)58-47-46(53)44(51)36-57-50(47)59-49(56)43(8)34-23-32-41(6)30-21-28-39(4)26-19-18-25-38(3)27-20-29-40(5)31-22-33-42(7)48(54)55/h18-23,25-34,37,44,46-47,50-51,53H,9-17,24,35-36H2,1-8H3,(H,54,55) |
| InChI Key | ZBOMTHMFCQJEHX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H72O9 |
| Molecular Weight | 817.10 g/mol |
| Exact Mass | 816.51763387 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 14.60 |
| There are no found synonyms. |
![2D Structure of 24-[4,5-Dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8d770f70-87ff-11ee-9c91-1ff7ad8b572d.jpg "2D Structure of 24-[4,5-Dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic 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 | 97.36% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.92% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.93% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.43% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.97% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.13% | 92.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 90.18% | 97.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.59% | 95.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.48% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.80% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.75% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.17% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.03% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.88% | 89.34% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.78% | 82.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.76% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.04% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.02% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.92% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.88% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.74% | 89.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.97% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.77% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.05% | 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.
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| There are no matching plants. |
| PubChem | 162938855 |
| LOTUS | LTS0130479 |
| wikiData | Q104202273 |