[5-Hydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]-3-(2-phenylacetyl)oxyoxan-4-yl] 2-phenylacetate
| Internal ID | c688ebfb-b2ba-4bcd-b8ff-b9e2b059f0a3 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [5-hydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]-3-(2-phenylacetyl)oxyoxan-4-yl] 2-phenylacetate |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=O)OC2C(C(OC(C2OC(=O)CC3=CC=CC=C3)OC(=O)CC4(C=CC(=O)C=C4)O)COC(=O)CC5(C=CC(=O)C=C5)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(=O)OC2C(C(OC(C2OC(=O)CC3=CC=CC=C3)OC(=O)CC4(C=CC(=O)C=C4)O)COC(=O)CC5(C=CC(=O)C=C5)O)O |
| InChI | InChI=1S/C38H36O14/c39-26-11-15-37(46,16-12-26)21-31(43)48-23-28-33(45)34(50-29(41)19-24-7-3-1-4-8-24)35(51-30(42)20-25-9-5-2-6-10-25)36(49-28)52-32(44)22-38(47)17-13-27(40)14-18-38/h1-18,28,33-36,45-47H,19-23H2 |
| InChI Key | SPQIICSVRHBKJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H36O14 |
| Molecular Weight | 716.70 g/mol |
| Exact Mass | 716.21050582 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]-3-(2-phenylacetyl)oxyoxan-4-yl] 2-phenylacetate](https://plantaedb.com/storage/docs/compounds/2023/11/ee812a50-86ed-11ee-8370-0b71d15ba318.jpg "2D Structure of [5-Hydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]-3-(2-phenylacetyl)oxyoxan-4-yl] 2-phenylacetate")
| 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 | 96.06% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.14% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.22% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.80% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.08% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.64% | 94.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.27% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.57% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.93% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.33% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.54% | 89.00% |
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.
| Jacaranda glabra |
| PubChem | 75150106 |
| LOTUS | LTS0058745 |
| wikiData | Q105257534 |