(2R,5S,7R)-9,12,18-trihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,14,17-pentaen-10-one
| Internal ID | 674c7efc-fead-42fc-b016-bd6fa44b170b |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (2R,5S,7R)-9,12,18-trihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,14,17-pentaen-10-one |
| SMILES (Canonical) | CC1=CC2=C(C3=C(C(=C2O1)O)C4(CCC5CC5(C4=C(C3=O)O)C)C)O |
| SMILES (Isomeric) | CC1=CC2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@H]5C[C@]5(C4=C(C3=O)O)C)C)O |
| InChI | InChI=1S/C20H20O5/c1-8-6-10-13(21)11-12(15(23)17(10)25-8)19(2)5-4-9-7-20(9,3)18(19)16(24)14(11)22/h6,9,21,23-24H,4-5,7H2,1-3H3/t9-,19+,20+/m0/s1 |
| InChI Key | MVSHREZIIDDWGS-RNFJLKLCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (2R,5S,7R)-9,12,18-trihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,14,17-pentaen-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/518251a0-8755-11ee-a724-c7ec8b8e5f18.jpg "2D Structure of (2R,5S,7R)-9,12,18-trihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,14,17-pentaen-10-one")
| 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 | 98.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.64% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.63% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.59% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.60% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.56% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.90% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.77% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.65% | 94.42% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.95% | 93.04% |
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.
| Teucrium polium |
| PubChem | 50899163 |
| LOTUS | LTS0234481 |
| wikiData | Q105173248 |