[(1S,14R,24S)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2,4(26),8,10,12,16(25),17,19-octaen-24-yl] acetate
| Internal ID | e8b7745c-e1e4-493f-b04c-b4a98719e612 |
| Taxonomy | Benzenoids > Dibenzocycloheptenes |
| IUPAC Name | [(1S,14R,24S)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2,4(26),8,10,12,16(25),17,19-octaen-24-yl] acetate |
| SMILES (Canonical) | CC1=CC(=C2C3=C(COC2=O)C(=C4C(=C13)C5C(C46COC(=O)C7=C(C=C(C(=C67)C5=O)C)O)OC(=O)C)O)O |
| SMILES (Isomeric) | CC1=CC(=C2C3=C(COC2=O)C(=C4C(=C13)[C@@H]5[C@@H]([C@]46COC(=O)C7=C(C=C(C(=C67)C5=O)C)O)OC(=O)C)O)O |
| InChI | InChI=1S/C28H20O10/c1-8-4-12(30)17-16-11(6-36-26(17)34)23(32)22-19(14(8)16)20-24(33)15-9(2)5-13(31)18-21(15)28(22,7-37-27(18)35)25(20)38-10(3)29/h4-5,20,25,30-32H,6-7H2,1-3H3/t20-,25-,28-/m0/s1 |
| InChI Key | OHEUOVAGVOGHJZ-ATZAZFCXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H20O10 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(1S,14R,24S)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2,4(26),8,10,12,16(25),17,19-octaen-24-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0f538680-8467-11ee-8f9f-2503403f81e0.jpg "2D Structure of [(1S,14R,24S)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2,4(26),8,10,12,16(25),17,19-octaen-24-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.93% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.35% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.88% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.19% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.45% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.02% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.30% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.81% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.09% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.89% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.58% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.96% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.69% | 98.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.49% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.05% | 92.62% |
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.
| Aegiceras corniculatum |
| PubChem | 137658960 |
| LOTUS | LTS0275393 |
| wikiData | Q105192042 |