1-Hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione
| Internal ID | a1c5c02f-20cd-4470-85a5-773cd9c21d66 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione |
| SMILES (Canonical) | CC1=CC(=CC(C)C(=O)C2(CC(=O)OC3C2CC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)CO)O)C)OC1=O |
| SMILES (Isomeric) | CC1=CC(=CC(C)C(=O)C2(CC(=O)OC3C2CC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)CO)O)C)OC1=O |
| InChI | InChI=1S/C29H36O10/c1-14(7-16-8-15(2)25(34)36-16)24(33)26(3)11-22(32)37-23-17-5-6-19-27(4,13-30)38-20-9-21(31)39-29(19,20)12-28(17,35)10-18(23)26/h7-8,14,17-20,23,30,35H,5-6,9-13H2,1-4H3 |
| InChI Key | HODNQANMGOWBRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O10 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/641a23b0-8618-11ee-9b1c-53fbff743134.jpg "2D Structure of 1-Hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.16% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.96% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.17% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.49% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.01% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.70% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.62% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.93% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.39% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.48% | 98.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.58% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.30% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.06% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.16% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.10% | 94.80% |
| CHEMBL5028 | O14672 | ADAM10 | 80.19% | 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.
| Schisandra propinqua |
| PubChem | 75167203 |
| LOTUS | LTS0220497 |
| wikiData | Q105031202 |