(1R)-3,4-Dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
| Internal ID | 8d8a90f1-bb6d-4339-85d2-0ae971c555ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O |
| InChI | InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3 |
| InChI Key | XUSYGBPHQBWGAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.40 |
| NSC-39143 |
| MEGxp0_001119 |
| SCHEMBL18290355 |
| DTXSID30863665 |
| XUSYGBPHQBWGAD-UHFFFAOYSA-N |
| HMS3649B03 |
| (1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| BCP20030 |
| NSC39143 |
| SMP2_000248 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (1R)-3,4-Dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/5162f3b0-8653-11ee-8516-f30bb4d19fa8.jpg "2D Structure of (1R)-3,4-Dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-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 | 98.49% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.45% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.54% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.42% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.59% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.40% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.90% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.88% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.71% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.62% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.88% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.87% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.45% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.01% | 93.04% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.21% | 93.99% |
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.
| Laurus nobilis |
| Rosmarinus officinalis |
| Salvia africana-lutea |
| Salvia aurea |
| Salvia canariensis |
| Salvia columbariae |
| Salvia mellifera |
| Salvia officinalis |
| Salvia przewalskii |
| PubChem | 2579 |
| LOTUS | LTS0266849 |
| wikiData | Q104667593 |