[(4aR)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methanediol
| Internal ID | dff98d1c-3d8f-498a-b39b-63c430bd806a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4aR)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methanediol |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(O)O)OC)OC |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)CCC3[C@@]2(CCCC3(C)C)C(O)O)OC)OC |
| InChI | InChI=1S/C22H34O4/c1-13(2)15-12-14-8-9-16-21(3,4)10-7-11-22(16,20(23)24)17(14)19(26-6)18(15)25-5/h12-13,16,20,23-24H,7-11H2,1-6H3/t16?,22-/m1/s1 |
| InChI Key | FKPCESAYUWEVSC-VXNXSFHZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(4aR)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methanediol](https://plantaedb.com/storage/docs/compounds/2023/11/67d5dc20-8170-11ee-8f07-e18cd6a670f5.jpg "2D Structure of [(4aR)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methanediol")
| 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 | 98.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.86% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.75% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.04% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.90% | 99.18% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.60% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.46% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.25% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.97% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.78% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.54% | 96.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.86% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.37% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.02% | 92.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.94% | 91.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.59% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.24% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.06% | 90.71% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 83.12% | 93.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.76% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.85% | 94.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.81% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.71% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.42% | 96.43% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.81% | 92.98% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.80% | 91.65% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.43% | 93.31% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.16% | 94.08% |
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 | 162829555 |
| LOTUS | LTS0248353 |
| wikiData | Q104996725 |