(2S,11S,16S)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol
| Internal ID | be790494-bc1f-47a7-bd4c-f42aa0ad101c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (2S,11S,16S)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol |
| SMILES (Canonical) | CC1(C(CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)O)C |
| SMILES (Isomeric) | CC1([C@H](CC2=C(O1)C=CC3=C2O[C@H]4[C@@H]3COC5=C4C=CC(=C5)O)O)C |
| InChI | InChI=1S/C20H20O5/c1-20(2)17(22)8-13-15(25-20)6-5-11-14-9-23-16-7-10(21)3-4-12(16)19(14)24-18(11)13/h3-7,14,17,19,21-22H,8-9H2,1-2H3/t14-,17+,19-/m1/s1 |
| InChI Key | ZCLUCQDBFSBCJB-DKSSEZFCSA-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 (2S,11S,16S)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/94fa53e0-85c7-11ee-9104-275139e4d125.jpg "2D Structure of (2S,11S,16S)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-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 | 98.74% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.12% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.69% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.61% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.95% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.88% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.03% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.83% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.48% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.62% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.54% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.29% | 98.35% |
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 | 162852790 |
| LOTUS | LTS0260806 |
| wikiData | Q105371251 |