(1S,9R,14S)-3,4,6-trihydroxy-1-methyl-5-propan-2-yl-14-prop-1-en-2-yl-10-oxatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-triene-8,11-dione
| Internal ID | 0449f8f4-9dfe-4767-b861-598c1a37e04a |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S,9R,14S)-3,4,6-trihydroxy-1-methyl-5-propan-2-yl-14-prop-1-en-2-yl-10-oxatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-triene-8,11-dione |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C(=C1O)O)C3(CCC(=O)OC(C3C(=C)C)C2=O)C)O |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C(=C1O)O)[C@]3(CCC(=O)O[C@H]([C@H]3C(=C)C)C2=O)C)O |
| InChI | InChI=1S/C20H24O6/c1-8(2)11-15(22)12-14(18(25)16(11)23)20(5)7-6-10(21)26-19(17(12)24)13(20)9(3)4/h8,13,19,22-23,25H,3,6-7H2,1-2,4-5H3/t13-,19-,20+/m1/s1 |
| InChI Key | XWEKTYHXTIZEIO-GBLZOACLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1S,9R,14S)-3,4,6-trihydroxy-1-methyl-5-propan-2-yl-14-prop-1-en-2-yl-10-oxatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-triene-8,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/09bf5be0-858a-11ee-80e1-a1a22b4ace8b.jpg "2D Structure of (1S,9R,14S)-3,4,6-trihydroxy-1-methyl-5-propan-2-yl-14-prop-1-en-2-yl-10-oxatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-triene-8,11-dione")
| 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 | 97.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.57% | 97.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.63% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.77% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.63% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.56% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.96% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.38% | 99.15% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.21% | 95.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.65% | 83.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.39% | 91.19% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 82.41% | 93.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.44% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.25% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.24% | 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.
| Salvia candelabrum |
| PubChem | 163193853 |
| LOTUS | LTS0204811 |
| wikiData | Q105343340 |