[(2S)-7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-[(1R,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
| Internal ID | 81b72df2-f839-4cd8-bac2-baceb8e147b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(2S)-7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-[(1R,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| SMILES (Canonical) | CC1=CCC(C(C1CC=C(C)C)C(=O)C2=C3C(=C(C=C2O)OC)C=CC(O3)(C)CCC=C(C)C)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC1=CC[C@@H]([C@@H]([C@H]1CC=C(C)C)C(=O)C2=C3C(=C(C=C2O)OC)C=C[C@](O3)(C)CCC=C(C)C)C4=CC=CC=C4 |
| InChI | InChI=1S/C36H44O4/c1-23(2)12-11-20-36(6)21-19-29-31(39-7)22-30(37)33(35(29)40-36)34(38)32-27(17-15-24(3)4)25(5)16-18-28(32)26-13-9-8-10-14-26/h8-10,12-16,19,21-22,27-28,32,37H,11,17-18,20H2,1-7H3/t27-,28+,32+,36-/m0/s1 |
| InChI Key | TVOAGJMMOUCDTK-GGDJWZNVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H44O4 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of [(2S)-7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-[(1R,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone](https://plantaedb.com/storage/docs/compounds/2023/11/29bdfe20-8677-11ee-915a-215d22267bcf.jpg "2D Structure of [(2S)-7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-[(1R,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone")
| 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 | 99.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.38% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.43% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.25% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.02% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.41% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.19% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.13% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.93% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.17% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.27% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.11% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.68% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.44% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.43% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.01% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.71% | 99.15% |
| CHEMBL5028 | O14672 | ADAM10 | 82.53% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.35% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.83% | 98.75% |
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.
| Boesenbergia rotunda |
| PubChem | 163083697 |
| LOTUS | LTS0249996 |
| wikiData | Q105265438 |