(1S,13S)-18-(3-methylbut-2-enyl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol
| Internal ID | 48c04d73-0c02-4b69-834a-4cd31391faac |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1S,13S)-18-(3-methylbut-2-enyl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol |
| SMILES (Canonical) | CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=C5C=COC5=C4)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=CC2=C1O[C@H]3[C@@H]2COC4=C3C=C5C=COC5=C4)O)C |
| InChI | InChI=1S/C22H20O4/c1-12(2)3-4-15-18(23)6-5-14-17-11-25-20-10-19-13(7-8-24-19)9-16(20)22(17)26-21(14)15/h3,5-10,17,22-23H,4,11H2,1-2H3/t17-,22-/m1/s1 |
| InChI Key | VAVHXRDWDOYXSV-VGOFRKELSA-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 (1S,13S)-18-(3-methylbut-2-enyl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0b1dc840-8560-11ee-ac64-8100c7eb14db.jpg "2D Structure of (1S,13S)-18-(3-methylbut-2-enyl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-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 | 99.30% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.56% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.61% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.37% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.20% | 85.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.06% | 83.10% |
| CHEMBL240 | Q12809 | HERG | 87.47% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.36% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.71% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.69% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.63% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.42% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.15% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.05% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.15% | 96.39% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.09% | 96.09% |
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.
| Erythrina sigmoidea |
| PubChem | 163041973 |
| LOTUS | LTS0121969 |
| wikiData | Q105283006 |