(2R,10R,18R)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaene-6,18-diol
| Internal ID | 519803cc-4ca2-47b9-8b06-8ee3157cfb89 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (2R,10R,18R)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaene-6,18-diol |
| SMILES (Canonical) | CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=C5CC(C(OC5=C4)(C)C)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=C5C[C@H](C(OC5=C4)(C)C)O)O)C |
| InChI | InChI=1S/C25H28O5/c1-13(2)5-6-16-19(26)8-7-15-18-12-28-21-11-20-14(10-22(27)25(3,4)30-20)9-17(21)24(18)29-23(15)16/h5,7-9,11,18,22,24,26-27H,6,10,12H2,1-4H3/t18-,22+,24-/m0/s1 |
| InChI Key | HAOOQCMPFMLAJM-ANJVHQHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O5 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (2R,10R,18R)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaene-6,18-diol](https://plantaedb.com/storage/docs/compounds/2023/11/19682760-8560-11ee-8500-b7b41b1aac9b.jpg "2D Structure of (2R,10R,18R)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaene-6,18-diol")
| 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 | 99.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.51% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.50% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.72% | 97.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.44% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.79% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.53% | 93.40% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.46% | 99.35% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.01% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.89% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.90% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.71% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.68% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.15% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.62% | 96.39% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.43% | 94.75% |
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.
| Erythrina abyssinica |
| PubChem | 162865449 |
| LOTUS | LTS0272574 |
| wikiData | Q105024961 |