Methyl 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoate
| Internal ID | 21161e71-2bca-4c11-bc00-e5939a1495ea |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | methyl 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O6/c1-12-13-23(16-26(35)38-10)27-30-28(29(36)21(6)22(7)40-30)32(39-11)34(31(27)37,15-14-19(2)3)18-24-17-25(20(4)5)33(24,8)9/h14,21-25H,4,12-13,15-18H2,1-3,5-11H3 |
| InChI Key | VBLVXMWELLTNAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O6 |
| Molecular Weight | 554.80 g/mol |
| Exact Mass | 554.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/751a2910-85c3-11ee-a7b2-4f3fa60c5be3.jpg "2D Structure of Methyl 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoate")
| 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 | 96.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.53% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.55% | 95.58% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.36% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.02% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.66% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.92% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 84.71% | 89.76% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.68% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.87% | 96.90% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.44% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.13% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.06% | 91.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.82% | 97.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.92% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.48% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.20% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.14% | 94.73% |
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.
| Calophyllum brasiliense |
| PubChem | 162820209 |
| LOTUS | LTS0204920 |
| wikiData | Q104199198 |