[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-(3-hydroxybutanoyloxy)propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] 3-hydroxybutanoate
| Internal ID | c1d7359e-40c0-47c8-b0ef-60c23fc632cd |
| Taxonomy | Benzenoids > Perylenequinones |
| IUPAC Name | [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-(3-hydroxybutanoyloxy)propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] 3-hydroxybutanoate |
| SMILES (Canonical) | CC(CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)CC(C)OC(=O)CC(C)O)OC(=O)CC(C)O |
| SMILES (Isomeric) | C[C@H](CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)C[C@@H](C)OC(=O)CC(C)O)OC(=O)CC(C)O |
| InChI | InChI=1S/C38H42O14/c1-15(39)9-25(43)51-17(3)11-19-27-28-20(12-18(4)52-26(44)10-16(2)40)38(50-8)36(46)30-22(42)14-24(48-6)32(34(28)30)31-23(47-5)13-21(41)29(33(27)31)35(45)37(19)49-7/h13-18,39-40,45-46H,9-12H2,1-8H3/t15?,16?,17-,18-/m1/s1 |
| InChI Key | YCEPEKJONXSPNV-OPQOLIRYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H42O14 |
| Molecular Weight | 722.70 g/mol |
| Exact Mass | 722.25745601 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-(3-hydroxybutanoyloxy)propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] 3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f8121270-8729-11ee-841a-d5ee04ea0ec4.jpg "2D Structure of [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-(3-hydroxybutanoyloxy)propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] 3-hydroxybutanoate")
| 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 | 96.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.29% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.60% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.43% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.53% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.77% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.47% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.26% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.23% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.16% | 89.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.62% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.36% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.13% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.16% | 90.71% |
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.
| Cucumis sativus |
| PubChem | 102174410 |
| LOTUS | LTS0130611 |
| wikiData | Q105346233 |