(2R,10R,18S)-17,17-dimethyl-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 | 6ca8e370-f630-4105-8cc8-6765369cfbd8 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (2R,10R,18S)-17,17-dimethyl-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) | CC1(C(CC2=CC3=C(C=C2O1)OCC4C3OC5=C4C=CC(=C5)O)O)C |
| SMILES (Isomeric) | CC1([C@H](CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC(=C5)O)O)C |
| InChI | InChI=1S/C20H20O5/c1-20(2)18(22)6-10-5-13-16(8-15(10)25-20)23-9-14-12-4-3-11(21)7-17(12)24-19(13)14/h3-5,7-8,14,18-19,21-22H,6,9H2,1-2H3/t14-,18-,19-/m0/s1 |
| InChI Key | MGXPFABBMNBNJN-JVPBZIDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (2R,10R,18S)-17,17-dimethyl-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/2023/11/3ac192e0-8739-11ee-a1d4-9d3205ad0b97.jpg "2D Structure of (2R,10R,18S)-17,17-dimethyl-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 | 98.60% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.70% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.37% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.41% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.14% | 99.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.17% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.91% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.52% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.90% | 93.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.61% | 98.35% |
| CHEMBL240 | Q12809 | HERG | 80.34% | 89.76% |
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.
| Neorautanenia mitis |
| PubChem | 163073385 |
| LOTUS | LTS0165174 |
| wikiData | Q105163631 |