(1R,8S,9S,10R)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
| Internal ID | 6e28f61f-6471-4e9c-8e9d-0276cc572cd1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,8S,9S,10R)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O |
| InChI | InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17+,20-/m0/s1 |
| InChI Key | LCAZOMIGFDQMNC-MCNSXXNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (1R,8S,9S,10R)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/a6a507a0-85a8-11ee-87bc-b3590a33d98e.jpg "2D Structure of (1R,8S,9S,10R)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]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 | 98.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.17% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.87% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.71% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.04% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.48% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.80% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.68% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.92% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.03% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.53% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.67% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.17% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.49% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.68% | 91.19% |
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.
| Rosmarinus officinalis |
| PubChem | 26202937 |
| LOTUS | LTS0118742 |
| wikiData | Q105149735 |