[(1R,2R,7S,8R,9R,10S,11R,15R,16S)-15-(furan-3-yl)-7,9-dihydroxy-2,6,6,11,16-pentamethyl-5,14-dioxo-10-tetracyclo[9.7.0.02,8.012,16]octadeca-3,12-dienyl] acetate
| Internal ID | a79fadde-6edb-4673-8945-43c4d0643e24 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | [(1R,2R,7S,8R,9R,10S,11R,15R,16S)-15-(furan-3-yl)-7,9-dihydroxy-2,6,6,11,16-pentamethyl-5,14-dioxo-10-tetracyclo[9.7.0.02,8.012,16]octadeca-3,12-dienyl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(C2C(C(C(=O)C=CC2(C3C1(C4=CC(=O)C(C4(CC3)C)C5=COC=C5)C)C)(C)C)O)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]([C@H]2[C@@H](C(C(=O)C=C[C@@]2([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)(C)C)O)O |
| InChI | InChI=1S/C29H36O7/c1-15(30)36-25-23(33)22-24(34)26(2,3)20(32)8-11-27(22,4)18-7-10-28(5)19(29(18,25)6)13-17(31)21(28)16-9-12-35-14-16/h8-9,11-14,18,21-25,33-34H,7,10H2,1-6H3/t18-,21-,22+,23-,24+,25-,27-,28-,29-/m1/s1 |
| InChI Key | GLEJKOVNWRUJSH-CVNHQMOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O7 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,7S,8R,9R,10S,11R,15R,16S)-15-(furan-3-yl)-7,9-dihydroxy-2,6,6,11,16-pentamethyl-5,14-dioxo-10-tetracyclo[9.7.0.02,8.012,16]octadeca-3,12-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8b69e9c0-86d7-11ee-880a-f1ab48df25e2.jpg "2D Structure of [(1R,2R,7S,8R,9R,10S,11R,15R,16S)-15-(furan-3-yl)-7,9-dihydroxy-2,6,6,11,16-pentamethyl-5,14-dioxo-10-tetracyclo[9.7.0.02,8.012,16]octadeca-3,12-dienyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.48% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.17% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.72% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.86% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.65% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.53% | 94.80% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.42% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.00% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.02% | 81.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.60% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.67% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
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.
| Azadirachta indica |
| PubChem | 163070745 |
| LOTUS | LTS0121484 |
| wikiData | Q105010855 |