Rosmanol-9-ethylethe
| Internal ID | 2fed63b1-295f-4ae1-84ca-f1d5e6928596 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 8-ethoxy-3,4-dihydroxy-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) | CCOC1C2C3C(CCCC3(C4=C(C(=C(C=C14)C(C)C)O)O)C(=O)O2)(C)C |
| SMILES (Isomeric) | CCOC1C2C3C(CCCC3(C4=C(C(=C(C=C14)C(C)C)O)O)C(=O)O2)(C)C |
| InChI | InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3 |
| InChI Key | HEUIVINVBVPWCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.30 |
| NSC654101 |
| 111200-01-2 |
| 7-Ethylrosmanol |
| ethoxy-dihydroxy-isopropyl-dimethyl-[?]one |
| (1S,8S,9S,10S)-8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| 2H-10,4a-(Epoxymethano)phenanthren-12-one, 9-ethoxy-1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)- |
| 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 | 98.27% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.66% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.95% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.73% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.78% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.20% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.67% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.86% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.22% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.66% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.08% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.01% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.92% | 94.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.55% | 97.88% |
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.
| Hyptis dilatata |
| Perovskia atriplicifolia |
| Salvia canariensis |
| PubChem | 500133 |
| LOTUS | LTS0249668 |
| wikiData | Q105027042 |