(1R,12R)-17-(3-methylbut-2-enyl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,5,8,13(18),14,16-heptaen-16-ol
| Internal ID | 16ca767f-5baa-4a82-b11c-225b1384e82d |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1R,12R)-17-(3-methylbut-2-enyl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,5,8,13(18),14,16-heptaen-16-ol |
| SMILES (Canonical) | CC(=CCC1=C(C=CC2=C1OCC3C2OC4=C3C=C5C=COC5=C4)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=CC2=C1OC[C@@H]3[C@H]2OC4=C3C=C5C=COC5=C4)O)C |
| InChI | InChI=1S/C22H20O4/c1-12(2)3-4-14-18(23)6-5-15-21(14)25-11-17-16-9-13-7-8-24-19(13)10-20(16)26-22(15)17/h3,5-10,17,22-23H,4,11H2,1-2H3/t17-,22-/m0/s1 |
| InChI Key | QXWUDAROFYQULE-JTSKRJEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O4 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 51.80 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (1R,12R)-17-(3-methylbut-2-enyl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,5,8,13(18),14,16-heptaen-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f4d15130-8655-11ee-bad4-c9ff03e26a3e.jpg "2D Structure of (1R,12R)-17-(3-methylbut-2-enyl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,5,8,13(18),14,16-heptaen-16-ol")
| 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 | 99.32% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.99% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.46% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.70% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.30% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.14% | 83.10% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.38% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 84.77% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.02% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.67% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.23% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.31% | 93.56% |
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.
| Bituminaria morisiana |
| PubChem | 163003489 |
| LOTUS | LTS0113193 |
| wikiData | Q105229935 |