Simonellite
| Internal ID | 3e1e78db-524e-4854-ae85-2ebb241b2808 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthrene |
| SMILES (Canonical) | CC(C)C1=CC2=C(C=C1)C3=C(C=C2)C(CCC3)(C)C |
| SMILES (Isomeric) | CC(C)C1=CC2=C(C=C1)C3=C(C=C2)C(CCC3)(C)C |
| InChI | InChI=1S/C19H24/c1-13(2)14-7-9-16-15(12-14)8-10-18-17(16)6-5-11-19(18,3)4/h7-10,12-13H,5-6,11H2,1-4H3 |
| InChI Key | XZDCNNOTTUOTGE-UHFFFAOYSA-N |
| Popularity | 54 references in papers |
| Molecular Formula | C19H24 |
| Molecular Weight | 252.40 g/mol |
| Exact Mass | 252.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.60 |
| 27530-79-6 |
| C4NA2DCQ93 |
| Phenanthrene, 1,2,3,4-tetrahydro-1,1-dimethyl-7-(1-methylethyl)- |
| Phenanthrene, 1,2,3,4-tetrahydro-7-isopropyl-1,1-dimethyl- |
| 1,1-dimethyl-7-(propan-2-yl)-1,2,3,4-tetrahydrophenanthrene |
| 1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthrene |
| UNII-C4NA2DCQ93 |
| CHEMBL3093128 |
| DTXSID00181949 |
| XZDCNNOTTUOTGE-UHFFFAOYSA-N |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 99.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.69% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.21% | 93.99% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.77% | 85.30% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 91.73% | 92.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.52% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.46% | 93.40% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.87% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.57% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.37% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.10% | 92.97% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.69% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.15% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.82% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 81.86% | 94.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.79% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.50% | 89.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.39% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.03% | 90.71% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 80.50% | 98.75% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.15% | 96.42% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.09% | 90.00% |
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.
| Salvinia molesta |
| PubChem | 176455 |
| LOTUS | LTS0033534 |
| wikiData | Q3961291 |