(13S,15R)-15-[(E)-2-(7-methoxy-2-oxochromen-8-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,8-tetraen-5-one
| Internal ID | dcb851f3-7df6-469c-9c87-1c0c2812b9f3 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins |
| IUPAC Name | (13S,15R)-15-[(E)-2-(7-methoxy-2-oxochromen-8-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,8-tetraen-5-one |
| SMILES (Canonical) | CC1(CC2CC(OC3=C2C(=C(C4=C3C=CC(=O)O4)C(C)(C)C=C)O1)(C)C=CC5=C(C=CC6=C5OC(=O)C=C6)OC)C |
| SMILES (Isomeric) | C[C@@]1(C[C@@H]2CC(OC3=C(C4=C(C=CC(=O)O4)C(=C23)O1)C(C)(C)C=C)(C)C)/C=C/C5=C(C=CC6=C5OC(=O)C=C6)OC |
| InChI | InChI=1S/C34H34O7/c1-8-32(2,3)27-30-22(11-14-25(36)39-30)29-26-20(17-33(4,5)40-31(26)27)18-34(6,41-29)16-15-21-23(37-7)12-9-19-10-13-24(35)38-28(19)21/h8-16,20H,1,17-18H2,2-7H3/b16-15+/t20-,34-/m0/s1 |
| InChI Key | HWZJQFNBCNCTQJ-FKUJWERASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H34O7 |
| Molecular Weight | 554.60 g/mol |
| Exact Mass | 554.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of (13S,15R)-15-[(E)-2-(7-methoxy-2-oxochromen-8-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,8-tetraen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/4b0ac660-85d5-11ee-8068-f5311ff64d39.jpg "2D Structure of (13S,15R)-15-[(E)-2-(7-methoxy-2-oxochromen-8-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,8-tetraen-5-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.34% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.13% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.37% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.98% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.98% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.38% | 89.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.00% | 99.23% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 88.60% | 98.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.11% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.99% | 98.95% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 86.63% | 92.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.22% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.29% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.22% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.78% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.13% | 92.94% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.72% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.78% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.19% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.70% | 96.90% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.44% | 96.39% |
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.
| Citrus × aurantium |
| PubChem | 162940428 |
| LOTUS | LTS0181055 |
| wikiData | Q105034879 |