methyl (4aR)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylate
| Internal ID | e85ffc95-aacc-497f-8bf2-66dc80881bd3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (4aR)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylate |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C=CC3C2(CCCC3(C)C)C(=O)OC)OC)OC |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)C=CC3[C@@]2(CCCC3(C)C)C(=O)OC)OC)OC |
| InChI | InChI=1S/C23H32O4/c1-14(2)16-13-15-9-10-17-22(3,4)11-8-12-23(17,21(24)27-7)18(15)20(26-6)19(16)25-5/h9-10,13-14,17H,8,11-12H2,1-7H3/t17?,23-/m1/s1 |
| InChI Key | YSNDSABGXVFRFW-IRCUZVAFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
| 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 | 98.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.02% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.50% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.94% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.83% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.61% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.10% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.65% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.48% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.66% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.52% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.15% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.29% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.80% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
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 | 13966115 |
| LOTUS | LTS0272952 |
| wikiData | Q105360091 |