(1S,2S,11S,13R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-5(10),6,8,14(19),15,20-hexaene-1,7-diol
| Internal ID | 68758951-d760-4886-977f-8ac5bcd0ea44 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | (1S,2S,11S,13R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-5(10),6,8,14(19),15,20-hexaene-1,7-diol |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=CC3(C2OC4C3COC5=C4C=CC(=C5)O)O)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=C[C@]3([C@@H]2O[C@H]4[C@@H]3COC5=C4C=CC(=C5)O)O)C |
| InChI | InChI=1S/C20H20O5/c1-19(2)7-5-13-15(25-19)6-8-20(22)14-10-23-16-9-11(21)3-4-12(16)17(14)24-18(13)20/h3-9,14,17-18,21-22H,10H2,1-2H3/t14-,17+,18+,20-/m0/s1 |
| InChI Key | FPIRLBKNQNOVET-IVGZAAIESA-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 | 1.40 |
| There are no found synonyms. |
![2D Structure of (1S,2S,11S,13R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-5(10),6,8,14(19),15,20-hexaene-1,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/d61d37a0-8345-11ee-a192-07b3ec3d9019.jpg "2D Structure of (1S,2S,11S,13R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-5(10),6,8,14(19),15,20-hexaene-1,7-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 | 97.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.93% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.10% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.38% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.66% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.83% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.43% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.93% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.46% | 95.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.73% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.19% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.19% | 96.39% |
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.
| Phaseolus vulgaris |
| PubChem | 154496063 |
| LOTUS | LTS0221289 |
| wikiData | Q104999220 |